2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C20H23F2N10O8PS — CID 137123485

IUPAC2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C20H23F2N10O8PS/c21-8-6(1-33)38-19(32-5-28-11-16(32)29-20(24)30-17(11)35)13(8)40-41(36,42)37-2-7-12(34)9(22)18(39-7)31-4-27-10-14(23)25-3-26-15(10)31/h3-9,12-13,18-19,33-34H,1-2H2,(H,36,42)(H2,23,25,26)(H3,24,29,30,35)/t6-,7-,8-,9-,12-,13?,18-,19-,41?/m1/s1
InChIKeyDYTRWLMKYKBUHI-ANEWHKTRSA-N
MW632.50 g/mol
LogP-1.43
Rot. Bonds8

About 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137123485) has the molecular formula C20H23F2N10O8PS and a molecular weight of 632.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID137123485
Molecular FormulaC20H23F2N10O8PS
Molecular Weight632.50 g/mol
Exact Mass632.11
IUPAC Name2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C20H23F2N10O8PS/c21-8-6(1-33)38-19(32-5-28-11-16(32)29-20(24)30-17(11)35)13(8)40-41(36,42)37-2-7-12(34)9(22)18(39-7)31-4-27-10-14(23)25-3-26-15(10)31/h3-9,12-13,18-19,33-34H,1-2H2,(H,36,42)(H2,23,25,26)(H3,24,29,30,35)/t6-,7-,8-,9-,12-,13?,18-,19-,41?/m1/s1
InChIKeyDYTRWLMKYKBUHI-ANEWHKTRSA-N
XLogP-1.43
TPSA256.82 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
[(2R,4S,5R)-2-[[[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137149298
[(2R,5R)-5-[[[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 174256933
[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137132585
3-[(2R,3S,4R,5R)-5-[[[(2R,3S,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149260
2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 147653151
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163914452
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 147188080
2-amino-9-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123043
[(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 149266210
2-amino-9-[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 148623450
1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 159297524

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137123485) is 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is DYTRWLMKYKBUHI-ANEWHKTRSA-N. The full InChI is InChI=1S/C20H23F2N10O8PS/c21-8-6(1-33)38-19(32-5-28-11-16(32)29-20(24)30-17(11)35)13(8)40-41(36,42)37-2-7-12(34)9(22)18(39-7)31-4-27-10-14(23)25-3-26-15(10)31/h3-9,12-13,18-19,33-34H,1-2H2,(H,36,42)(H2,23,25,26)(H3,24,29,30,35)/t6-,7-,8-,9-,12-,13?,18-,19-,41?/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 632.50 g/mol, XLogP of -1.43, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).