PC-Compounds ::= {
{
id {
id cid 70694795
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
54,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
82,
83,
87,
88,
90,
91
},
aid2 {
8,
21,
23,
70,
10,
13,
22,
25,
9,
17,
24,
26,
27,
28,
29,
82,
52,
53,
56,
57,
60,
61,
50,
54,
58,
51,
116,
64,
67,
62,
55,
119,
63,
70,
59,
121,
69,
65,
124,
68,
82,
66,
125,
127,
128,
131,
144,
145,
53,
71,
73,
57,
72,
75,
60,
74,
76,
67,
80,
81,
73,
77,
75,
78,
76,
79,
71,
87,
72,
88,
74,
90,
81,
83,
80,
91,
84,
87,
85,
88,
86,
90,
84,
135,
136,
85,
137,
138,
86,
140,
141,
89,
91,
89,
142,
143,
51,
53,
92,
52,
93,
62,
94,
95,
55,
57,
96,
56,
97,
63,
98,
99,
59,
60,
100,
61,
101,
102,
68,
103,
104,
105,
106,
107,
65,
69,
108,
66,
109,
67,
110,
111,
112,
113,
114,
115,
117,
118,
77,
78,
120,
79,
122,
123,
84,
85,
86,
83,
126,
129,
130,
89,
132,
133,
134,
139
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 53,
bottom 51,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 50,
bottom 52,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 5,
top 51,
bottom 62,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 30,
bottom 50,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 9,
top 57,
bottom 55,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 54,
bottom 56,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 63,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 54,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 12,
top 65,
bottom 69,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 67,
bottom 65,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 12,
top 33,
bottom 66,
below 111,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
conformers {
{
x {
{ 116344, 10, -4 },
{ 172055, 10, -4 },
{ 63905, 10, -4 },
{ 23126, 10, -3 },
{ 146709, 10, -4 },
{ 8051, 10, -3 },
{ 205373, 10, -4 },
{ 121329, 10, -4 },
{ 62877, 10, -4 },
{ 180156, 10, -4 },
{ 134147, 10, -4 },
{ 50418, 10, -4 },
{ 163955, 10, -4 },
{ 83556, 10, -4 },
{ 101359, 10, -4 },
{ 184642, 10, -4 },
{ 64933, 10, -4 },
{ 75655, 10, -4 },
{ 216275, 10, -4 },
{ 71095, 10, -4 },
{ 107675, 10, -4 },
{ 177919, 10, -4 },
{ 125013, 10, -4 },
{ 53958, 10, -4 },
{ 166192, 10, -4 },
{ 73852, 10, -4 },
{ 24126, 10, -3 },
{ 231242, 10, -4 },
{ 231277, 10, -4 },
{ 134086, 10, -4 },
{ 62915, 10, -4 },
{ 199015, 10, -4 },
{ 49454, 10, -4 },
{ 134086, 10, -4 },
{ 535, 10, -2 },
{ 195669, 10, -4 },
{ 115964, 10, -4 },
{ 49359, 10, -4 },
{ 217148, 10, -4 },
{ 46108, 10, -4 },
{ 32134, 10, -4 },
{ 107304, 10, -4 },
{ 3356, 10, -3 },
{ 2225, 10, -2 },
{ 115964, 10, -4 },
{ 31809, 10, -4 },
{ 210911, 10, -4 },
{ 20544, 10, -4 },
{ 25896, 10, -4 },
{ 131329, 10, -4 },
{ 137221, 10, -4 },
{ 146726, 10, -4 },
{ 137193, 10, -4 },
{ 70977, 10, -4 },
{ 80482, 10, -4 },
{ 86374, 10, -4 },
{ 70994, 10, -4 },
{ 189284, 10, -4 },
{ 191346, 10, -4 },
{ 197953, 10, -4 },
{ 20129, 10, -3 },
{ 154827, 10, -4 },
{ 96374, 10, -4 },
{ 57861, 10, -4 },
{ 66512, 10, -4 },
{ 64416, 10, -4 },
{ 54469, 10, -4 },
{ 206275, 10, -4 },
{ 56833, 10, -4 },
{ 111359, 10, -4 },
{ 124624, 10, -4 },
{ 53458, 10, -4 },
{ 139923, 10, -4 },
{ 207637, 10, -4 },
{ 6294, 10, -3 },
{ 191634, 10, -4 },
{ 124624, 10, -4 },
{ 47608, 10, -4 },
{ 205558, 10, -4 },
{ 39565, 10, -4 },
{ 5349, 10, -3 },
{ 22126, 10, -3 },
{ 37486, 10, -4 },
{ 115964, 10, -4 },
{ 37659, 10, -4 },
{ 21299, 10, -3 },
{ 107304, 10, -4 },
{ 3941, 10, -3 },
{ 27976, 10, -4 },
{ 224579, 10, -4 },
{ 22623, 10, -4 },
{ 128524, 10, -4 },
{ 141613, 10, -4 },
{ 152246, 10, -4 },
{ 14157, 10, -3 },
{ 65458, 10, -4 },
{ 76091, 10, -4 },
{ 89199, 10, -4 },
{ 65465, 10, -4 },
{ 18897, 10, -3 },
{ 193558, 10, -4 },
{ 203745, 10, -4 },
{ 207482, 10, -4 },
{ 158303, 10, -4 },
{ 150374, 10, -4 },
{ 102204, 10, -4 },
{ 95308, 10, -4 },
{ 52076, 10, -4 },
{ 66848, 10, -4 },
{ 70408, 10, -4 },
{ 48278, 10, -4 },
{ 200445, 10, -4 },
{ 207341, 10, -4 },
{ 54124, 10, -4 },
{ 5087, 10, -3 },
{ 138304, 10, -4 },
{ 117189, 10, -4 },
{ 110293, 10, -4 },
{ 794, 10, -2 },
{ 146123, 10, -4 },
{ 186548, 10, -4 },
{ 67969, 10, -4 },
{ 185569, 10, -4 },
{ 80664, 10, -4 },
{ 69169, 10, -4 },
{ 59554, 10, -4 },
{ 102311, 10, -4 },
{ 175388, 10, -4 },
{ 21543, 10, -3 },
{ 222326, 10, -4 },
{ 51426, 10, -4 },
{ 101934, 10, -4 },
{ 36869, 10, -4 },
{ 230476, 10, -4 },
{ 110595, 10, -4 },
{ 121333, 10, -4 },
{ 25641, 10, -4 },
{ 34351, 10, -4 },
{ 18016, 10, -4 },
{ 215518, 10, -4 },
{ 205014, 10, -4 },
{ 2, 10, 0 },
{ 30504, 10, -4 },
{ 24435, 10, -3 },
{ 225868, 10, -4 }
},
y {
{ 12733, 10, -4 },
{ 16664, 10, -4 },
{ 9321, 10, -4 },
{ -9775, 10, -4 },
{ -98, 10, -3 },
{ 38206, 10, -4 },
{ 16726, 10, -4 },
{ 4064, 10, -4 },
{ 19268, 10, -4 },
{ 22528, 10, -4 },
{ 21642, 10, -4 },
{ -23115, 10, -4 },
{ 10801, 10, -4 },
{ 12509, 10, -4 },
{ 21419, 10, -4 },
{ 124, 10, -3 },
{ -626, 10, -4 },
{ -174, 10, -2 },
{ -1089, 10, -4 },
{ -38673, 10, -4 },
{ 7748, 10, -4 },
{ 8564, 10, -4 },
{ 17718, 10, -4 },
{ 8293, 10, -4 },
{ 24765, 10, -4 },
{ 10349, 10, -4 },
{ -9792, 10, -4 },
{ -19775, 10, -4 },
{ 225, 10, -4 },
{ -13559, 10, -4 },
{ 41024, 10, -4 },
{ 33374, 10, -4 },
{ -40909, 10, -4 },
{ -29654, 10, -4 },
{ 54077, 10, -4 },
{ 49116, 10, -4 },
{ -11606, 10, -4 },
{ 28839, 10, -4 },
{ 35232, 10, -4 },
{ -56652, 10, -4 },
{ -35232, 10, -4 },
{ -26606, 10, -4 },
{ 35938, 10, -4 },
{ 51704, 10, -4 },
{ -41606, 10, -4 },
{ 5317, 10, -3 },
{ 64576, 10, -4 },
{ -48103, 10, -4 },
{ -64576, 10, -4 },
{ 4047, 10, -4 },
{ 12127, 10, -4 },
{ 902, 10, -3 },
{ -4054, 10, -4 },
{ 25132, 10, -4 },
{ 22025, 10, -4 },
{ 30105, 10, -4 },
{ 35132, 10, -4 },
{ 18445, 10, -4 },
{ 866, 10, -3 },
{ 2343, 10, -3 },
{ 7598, 10, -4 },
{ 14884, 10, -4 },
{ 30088, 10, -4 },
{ -16437, 10, -4 },
{ -21452, 10, -4 },
{ -3123, 10, -3 },
{ -32258, 10, -4 },
{ -1071, 10, -4 },
{ -649, 10, -3 },
{ 21402, 10, -4 },
{ -16606, 10, -4 },
{ 3796, 10, -3 },
{ -21606, 10, -4 },
{ 38322, 10, -4 },
{ 50964, 10, -4 },
{ 40032, 10, -4 },
{ -26606, 10, -4 },
{ 4607, 10, -3 },
{ 48103, 10, -4 },
{ -41923, 10, -4 },
{ -49994, 10, -4 },
{ -9757, 10, -4 },
{ -51704, 10, -4 },
{ -31606, 10, -4 },
{ 4506, 10, -3 },
{ 54794, 10, -4 },
{ -16606, 10, -4 },
{ 27828, 10, -4 },
{ -54794, 10, -4 },
{ 41923, 10, -4 },
{ -38322, 10, -4 },
{ 9576, 10, -4 },
{ 16503, 10, -4 },
{ 6196, 10, -4 },
{ -8445, 10, -4 },
{ 27956, 10, -4 },
{ 17649, 10, -4 },
{ 35625, 10, -4 },
{ 32327, 10, -4 },
{ 24637, 10, -4 },
{ 2868, 10, -4 },
{ 25642, 10, -4 },
{ 7911, 10, -4 },
{ 20018, 10, -4 },
{ 19198, 10, -4 },
{ 32198, 10, -4 },
{ 36196, 10, -4 },
{ -14205, 10, -4 },
{ -15261, 10, -4 },
{ -29635, 10, -4 },
{ -31923, 10, -4 },
{ -3182, 10, -4 },
{ -7179, 10, -4 },
{ -913, 10, -4 },
{ -8188, 10, -4 },
{ 26243, 10, -4 },
{ 23512, 10, -4 },
{ 27509, 10, -4 },
{ 7909, 10, -4 },
{ -21606, 10, -4 },
{ -466, 10, -3 },
{ 54591, 10, -4 },
{ 38743, 10, -4 },
{ -21053, 10, -4 },
{ -44566, 10, -4 },
{ -51283, 10, -4 },
{ 10857, 10, -4 },
{ 2905, 10, -4 },
{ -11868, 10, -4 },
{ -15865, 10, -4 },
{ 2633, 10, -4 },
{ -13506, 10, -4 },
{ 22173, 10, -4 },
{ 40007, 10, -4 },
{ -44706, 10, -4 },
{ -44706, 10, -4 },
{ 52543, 10, -4 },
{ 58825, 10, -4 },
{ -34173, 10, -4 },
{ 68724, 10, -4 },
{ 66492, 10, -4 },
{ -66492, 10, -4 },
{ -68724, 10, -4 },
{ -15167, 10, -4 },
{ -22865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
48,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
64,
65,
66,
67,
71,
72,
74,
77,
78,
79,
80,
83
},
aid2 {
71,
73,
72,
75,
74,
76,
80,
81,
73,
77,
75,
78,
76,
79,
71,
87,
72,
88,
74,
90,
81,
83,
80,
91,
84,
87,
85,
88,
86,
90,
89,
91,
8,
11,
62,
30,
9,
14,
63,
31,
10,
16,
32,
68,
69,
18,
20,
33,
77,
78,
79,
84,
85,
86,
83,
89
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 27, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 41
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 24
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosph
oryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3
-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahy
drofuran-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]me
thoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphos
phoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-
2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]me
thoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-ox
olan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl
phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-
yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofur
an-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]me
thoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosp
honic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19
)39-27(67)23(63)17(81-39)3-79-90(73,74)86-30-25(65)16(83-42(30)62-12-58-22-34(
46)50-8-54-38(22)62)2-78-14-89(71,72)85-28-26(66)18(84-40(28)60-10-56-20-32(44
)48-6-52-36(20)60)4-80-91(75,76)87-29-24(64)15(1-77-13-88(68,69)70)82-41(29)61
-11-57-21-33(45)49-7-53-37(21)61/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H
,71,72)(H,73,74)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(
H2,68,69,70)/t15-,16-,17-,18-,23-,24-,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RSCWQMFCPYDCRH-FOLMKQQLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -114, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.25194528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H54N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=N
C6=C(N=CN=C65)N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(C(OC1
N1C=NC2=C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=O)(O)O[C@@H]7[C@@H](
[C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC
2=C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 651, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1362.25194528"
}
},
count {
heavy-atom 91,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}