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

C20H21F2N10O7PS2 — CID 137122999

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

2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 137122999) has the molecular formula C20H21F2N10O7PS2 and a molecular weight of 646.55 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• PubChem CID: 137122999
• Molecular Formula: C20H21F2N10O7PS2
• Molecular Weight: 646.55 g/mol
• Exact Mass: 646.07
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@]23O)c(=O)[nH]1
• InChI: InChI=1S/C20H21F2N10O7PS2/c21-6-5(1-33)42-18(32-4-28-8-15(32)29-19(24)30-16(8)34)9(6)38-40(36,41)39-12-11-20(12,35)10(22)17(37-11)31-3-27-7-13(23)25-2-26-14(7)31/h2-6,9-12,17-18,33,35H,1H2,(H,36,41)(H2,23,25,26)(H3,24,29,30,34)/t5-,6-,9-,10-,11-,12?,17-,18-,20+,40?/m1/s1
• InChIKey: QDTANRKDTDQSGJ-HBHLMLEJSA-N
• XLogP: -0.96
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.55
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 137122999) is 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@@]23O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The InChIKey is QDTANRKDTDQSGJ-HBHLMLEJSA-N. The full InChI is InChI=1S/C20H21F2N10O7PS2/c21-6-5(1-33)42-18(32-4-28-8-15(32)29-19(24)30-16(8)34)9(6)38-40(36,41)39-12-11-20(12,35)10(22)17(37-11)31-3-27-7-13(23)25-2-26-14(7)31/h2-6,9-12,17-18,33,35H,1H2,(H,36,41)(H2,23,25,26)(H3,24,29,30,34)/t5-,6-,9-,10-,11-,12?,17-,18-,20+,40?/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 646.55 g/mol, XLogP of -0.96, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137122999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).