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top 214,
bottom 201,
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below 363,
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type tetrahedral
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top 230,
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top 210,
bottom 254,
below 390,
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bottom 202,
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bottom 203,
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below 411,
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parity clockwise,
type tetrahedral
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ino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[
[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo
-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinoth
ioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetr
ahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]ox
y-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphino
thioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]te
trahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]
oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphi
nothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]
tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-y
l]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosp
hinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethy
l]tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3
-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-pho
sphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one"
},
{
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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-p
yrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-
(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-
2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-o
xo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,
5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimid
inyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-ami
no-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(
2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-p
yrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-
(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-
2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]
oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]ox
ymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydro
xyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-
3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphi
nothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolany
l]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]
oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hyd
roxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl
]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosp
hinothioyl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydro
xy-2-oxolanyl]-2-pyrimidinone"
},
{
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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R
,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-
amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimid
in-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-
2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3<
I>S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)
-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-ami
no-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxop
yrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-
1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxyme
thyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyp
hosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxol
an-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinot
hioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]o
xy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy
methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydrox
yphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]ox
olan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphin
othioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl
]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]o
xymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-y
l]pyrimidin-2-one"
},
{
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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyri
midin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-
(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-
2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,
5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-
1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-ami
no-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(
2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyri
midin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-
(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-
2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]
oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]ox
ymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydro
xyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]o
xolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphi
nothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-y
l]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]
oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hyd
roxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl
]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosp
hinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydro
xyoxolan-2-yl]pyrimidin-2-one"
},
{
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 "4-azanyl-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-azanyl-2-oxida
nylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S
,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2
-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyr
imidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[
(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-az
anyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylide
ne-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5
-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxida
nylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S
,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]
oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioy
l]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy
-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]o
xymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-ox
idanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxym
ethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxida
nyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymeth
yl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl
-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]
oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-ph
osphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-
oxidanyl-oxolan-2-yl]pyrimidin-2-one"
},
{
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 "4-amino-1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-keto-py
rimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidi
n-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl
)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-ket
o-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3
S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyri
midin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-
5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-
thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxyme
thyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran
-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-th
iophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymeth
yl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3
-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thio
phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl
]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-y
l]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thioph
osphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]t
etrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]
oxy-hydroxy-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-thiophos
phoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C162H217N54O89P17S17/c163-109-1-19-199(145(219)18
1-109)127-37-73(218)92(272-127)56-254-306(237,323)290-75-39-129(201-21-3-111(1
65)183-147(201)221)274-94(75)58-256-308(239,325)292-77-41-131(203-23-5-113(167
)185-149(203)223)276-96(77)60-258-310(241,327)294-79-43-133(205-25-7-115(169)1
87-151(205)225)278-98(79)62-260-312(243,329)296-81-45-135(207-27-9-117(171)189
-153(207)227)280-100(81)64-262-314(245,331)298-83-47-137(209-29-11-119(173)191
-155(209)229)282-102(83)66-264-316(247,333)300-85-49-139(211-31-13-121(175)193
-157(211)231)284-104(85)68-266-318(249,335)302-87-51-141(213-33-15-123(177)195
-159(213)233)286-106(87)70-268-320(251,337)304-89-53-143(215-35-17-125(179)197
-161(215)235)288-108(89)72-270-322(253,339)305-90-54-144(216-36-18-126(180)198
-162(216)236)287-107(90)71-269-321(252,338)303-88-52-142(214-34-16-124(178)196
-160(214)234)285-105(88)69-267-319(250,336)301-86-50-140(212-32-14-122(176)194
-158(212)232)283-103(86)67-265-317(248,334)299-84-48-138(210-30-12-120(174)192
-156(210)230)281-101(84)65-263-315(246,332)297-82-46-136(208-28-10-118(172)190
-154(208)228)279-99(82)63-261-313(244,330)295-80-44-134(206-26-8-116(170)188-1
52(206)226)277-97(80)61-259-311(242,328)293-78-42-132(204-24-6-114(168)186-150
(204)224)275-95(78)59-257-309(240,326)291-76-40-130(202-22-4-112(166)184-148(2
02)222)273-93(76)57-255-307(238,324)289-74-38-128(271-91(74)55-217)200-20-2-11
0(164)182-146(200)220/h1-36,73-108,127-144,217-218H,37-72H2,(H,237,323)(H,238,
324)(H,239,325)(H,240,326)(H,241,327)(H,242,328)(H,243,329)(H,244,330)(H,245,3
31)(H,246,332)(H,247,333)(H,248,334)(H,249,335)(H,250,336)(H,251,337)(H,252,33
8)(H,253,339)(H2,163,181,219)(H2,164,182,220)(H2,165,183,221)(H2,166,184,222)(
H2,167,185,223)(H2,168,186,224)(H2,169,187,225)(H2,170,188,226)(H2,171,189,227
)(H2,172,190,228)(H2,173,191,229)(H2,174,192,230)(H2,175,193,231)(H2,176,194,2
32)(H2,177,195,233)(H2,178,196,234)(H2,179,197,235)(H2,180,198,236)/t73-,74-,7
5-,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+,127+,128+,12
9+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,
306?,307?,308?,309?,310?,311?,312?,313?,314?,315?,316?,317?,318?,319?,320?,321
?,322?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZOBNOQTDJKSMD-OPFNUVDASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -121, 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 "5413.4939480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C162H217N54O89P17S17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "5416"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4C
C(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(
OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC
1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1C
OP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C
=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N
1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N
)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O
)N)N1C=CC(=NC1=O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]
5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O
[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H
](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO
P(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@
H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O
[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1
C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)
N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)
N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=
O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O"
},
{
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 { 247, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "5412.4905932"
}
},
count {
heavy-atom 339,
atom-chiral 54,
atom-chiral-def 54,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}