2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

C21H23F2N10O11P2- — CID 161105791

IUPAC2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCP(=O)([O-])OC4[C@@H](COP(=O)(O)O[C@@H]3C2F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4F)c(=O)[nH]1
InChIInChI=1S/C21H24F2N10O11P2/c22-8-12-6(41-18(8)32-4-26-10-14(32)28-20(24)30-16(10)34)1-2-45(36,37)43-13-7(3-40-46(38,39)44-12)42-19(9(13)23)33-5-27-11-15(33)29-21(25)31-17(11)35/h4-9,12-13,18-19H,1-3H2,(H,36,37)(H,38,39)(H3,24,28,30,34)(H3,25,29,31,35)/p-1/t6-,7-,8?,9+,12+,13?,18-,19-/m1/s1
InChIKeyUJALNUTVDHPWBM-RDQGKQCHSA-M
MW691.42 g/mol
LogP-1.27
Rot. Bonds2

About 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 161105791) has the molecular formula C21H23F2N10O11P2- and a molecular weight of 691.42 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID161105791
Molecular FormulaC21H23F2N10O11P2-
Molecular Weight691.42 g/mol
Exact Mass691.10
IUPAC Name2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3CCP(=O)([O-])OC4[C@@H](COP(=O)(O)O[C@@H]3C2F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4F)c(=O)[nH]1
InChIInChI=1S/C21H24F2N10O11P2/c22-8-12-6(41-18(8)32-4-26-10-14(32)28-20(24)30-16(10)34)1-2-45(36,37)43-13-7(3-40-46(38,39)44-12)42-19(9(13)23)33-5-27-11-15(33)29-21(25)31-17(11)35/h4-9,12-13,18-19H,1-3H2,(H,36,37)(H,38,39)(H3,24,28,30,34)(H3,25,29,31,35)/p-1/t6-,7-,8?,9+,12+,13?,18-,19-/m1/s1
InChIKeyUJALNUTVDHPWBM-RDQGKQCHSA-M
XLogP-1.27
TPSA302.76 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (CID 161105791) is 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CCP(=O)([O-])OC4[C@@H](COP(=O)(O)O[C@@H]3C2F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]4F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?
The InChIKey is UJALNUTVDHPWBM-RDQGKQCHSA-M. The full InChI is InChI=1S/C21H24F2N10O11P2/c22-8-12-6(41-18(8)32-4-26-10-14(32)28-20(24)30-16(10)34)1-2-45(36,37)43-13-7(3-40-46(38,39)44-12)42-19(9(13)23)33-5-27-11-15(33)29-21(25)31-17(11)35/h4-9,12-13,18-19H,1-3H2,(H,36,37)(H,38,39)(H3,24,28,30,34)(H3,25,29,31,35)/p-1/t6-,7-,8?,9+,12+,13?,18-,19-/m1/s1.
What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 691.42 g/mol, XLogP of -1.27, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(2-amino-6-oxo-1H-purin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 161105791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).