2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C20H21F2N10O9PS — CID 155048276

IUPAC2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@]23F)c(=O)[nH]1
InChIInChI=1S/C20H21F2N10O9PS/c21-5-4(1-33)38-16(31-2-25-6-12(31)27-18(23)29-14(6)35)8(5)40-42(37,43)41-11-10-20(11,22)9(34)17(39-10)32-3-26-7-13(32)28-19(24)30-15(7)36/h2-5,8-11,16-17,33-34H,1H2,(H,37,43)(H3,23,27,29,35)(H3,24,28,30,36)/t4-,5-,8-,9+,10-,11?,16-,17-,20+,42?/m1/s1
InChIKeyQAQBDFIRIHSSKJ-DFMKDENRSA-N
MW646.49 g/mol
LogP-2.39
Rot. Bonds7

About 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 155048276) has the molecular formula C20H21F2N10O9PS and a molecular weight of 646.49 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID155048276
Molecular FormulaC20H21F2N10O9PS
Molecular Weight646.49 g/mol
Exact Mass646.09
IUPAC Name2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@]23F)c(=O)[nH]1
InChIInChI=1S/C20H21F2N10O9PS/c21-5-4(1-33)38-16(31-2-25-6-12(31)27-18(23)29-14(6)35)8(5)40-42(37,43)41-11-10-20(11,22)9(34)17(39-10)32-3-26-7-13(32)28-19(24)30-15(7)36/h2-5,8-11,16-17,33-34H,1H2,(H,37,43)(H3,23,27,29,35)(H3,24,28,30,36)/t4-,5-,8-,9+,10-,11?,16-,17-,20+,42?/m1/s1
InChIKeyQAQBDFIRIHSSKJ-DFMKDENRSA-N
XLogP-2.39
TPSA276.79 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.49
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-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,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
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
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
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
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
CID 170845327
CID 170845327
[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
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
Guanosine-3'-monophosphate disodium
CID 170847403

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 155048276) is 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-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)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@]23F)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is QAQBDFIRIHSSKJ-DFMKDENRSA-N. The full InChI is InChI=1S/C20H21F2N10O9PS/c21-5-4(1-33)38-16(31-2-25-6-12(31)27-18(23)29-14(6)35)8(5)40-42(37,43)41-11-10-20(11,22)9(34)17(39-10)32-3-26-7-13(32)28-19(24)30-15(7)36/h2-5,8-11,16-17,33-34H,1H2,(H,37,43)(H3,23,27,29,35)(H3,24,28,30,36)/t4-,5-,8-,9+,10-,11?,16-,17-,20+,42?/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 646.49 g/mol, XLogP of -2.39, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155048276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).