2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one

C21H25F2N9O6P2S2 — CID 155083194

IUPAC2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2SC(OPOC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP)[C@H](F)[C@H]2OS)c(=O)[nH]1
InChIInChI=1S/C21H25F2N9O6P2S2/c22-10-7(9(4-34-39)36-18(10)31-5-27-12-8(24)1-2-26-15(12)31)3-35-40-37-20-11(23)14(38-41)19(42-20)32-6-28-13-16(32)29-21(25)30-17(13)33/h1-2,5-7,9-11,14,18-20,40-41H,3-4,39H2,(H2,24,26)(H3,25,29,30,33)/t7-,9-,10+,11-,14-,18-,19-,20?/m1/s1
InChIKeyVNGHTUWJPISDAI-ZDVCWQMOSA-N
MW663.57 g/mol
LogP2.07
Rot. Bonds10

About 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one (PubChem CID 155083194) has the molecular formula C21H25F2N9O6P2S2 and a molecular weight of 663.57 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one
PubChem CID155083194
Molecular FormulaC21H25F2N9O6P2S2
Molecular Weight663.57 g/mol
Exact Mass663.08
IUPAC Name2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2SC(OPOC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP)[C@H](F)[C@H]2OS)c(=O)[nH]1
InChIInChI=1S/C21H25F2N9O6P2S2/c22-10-7(9(4-34-39)36-18(10)31-5-27-12-8(24)1-2-26-15(12)31)3-35-40-37-20-11(23)14(38-41)19(42-20)32-6-28-13-16(32)29-21(25)30-17(13)33/h1-2,5-7,9-11,14,18-20,40-41H,3-4,39H2,(H2,24,26)(H3,25,29,30,33)/t7-,9-,10+,11-,14-,18-,19-,20?/m1/s1
InChIKeyVNGHTUWJPISDAI-ZDVCWQMOSA-N
XLogP2.07
TPSA192.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.57
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 155083178
2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155083162
2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
CID 155083180
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838
[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 158338721
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 163423892
CID 163423892
[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155083345
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-[(1S,6R,8R,10S,15R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 160669807
2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
CID 165069424

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one (CID 155083194) is 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2SC(OPOC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP)[C@H](F)[C@H]2OS)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one?
The InChIKey is VNGHTUWJPISDAI-ZDVCWQMOSA-N. The full InChI is InChI=1S/C21H25F2N9O6P2S2/c22-10-7(9(4-34-39)36-18(10)31-5-27-12-8(24)1-2-26-15(12)31)3-35-40-37-20-11(23)14(38-41)19(42-20)32-6-28-13-16(32)29-21(25)30-17(13)33/h1-2,5-7,9-11,14,18-20,40-41H,3-4,39H2,(H2,24,26)(H3,25,29,30,33)/t7-,9-,10+,11-,14-,18-,19-,20?/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one has a molecular weight of 663.57 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155083194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).