CID 73350573
PubChem CID
73350573
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
694.4 g/mol
Dates
- Create:2014-04-03
Chemical Structure Depiction
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-3H-purin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one
InChI=1S/C20H22F2N10O12P2/c21-7-11-5(41-17(7)31-3-25-9-13(31)27-19(23)29-15(9)33)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(8(12)22)32-4-26-10-14(32)28-20(24)30-16(10)34/h3-8,11-12,17-18H,1-2H2,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
RKBIDRCIXOIYKC-MJIGAOGXSA-N
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)F)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)F)OP(=O)(O1)O)O
C20H22F2N10O12P2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
694.4 g/mol
Property Name
XLogP3-AA
Property Value
-4.7
Property Name
Hydrogen Bond Donor Count
Property Value
6
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
694.08619649 g/mol
Property Name
Monoisotopic Mass
Property Value
694.08619649 g/mol
Property Name
Topological Polar Surface Area
Property Value
301 A^2
Property Name
Heavy Atom Count
Property Value
46
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1350
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
8
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
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Old substance
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CONTENTS