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

C21H25F2N10O7PS — CID 137123043

About 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

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 (PubChem CID 137123043) has the molecular formula C21H25F2N10O7PS and a molecular weight of 630.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137123043
• Molecular Formula: C21H25F2N10O7PS
• Molecular Weight: 630.53 g/mol
• Exact Mass: 630.13
• IUPAC Name: 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
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2P(O)(=S)OCC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H25F2N10O7PS/c22-9-8(3-34)40-20(33-6-29-12-17(33)30-21(25)31-18(12)36)14(9)41(37,42)38-2-1-7-13(35)10(23)19(39-7)32-5-28-11-15(24)26-4-27-16(11)32/h4-10,13-14,19-20,34-35H,1-3H2,(H,37,42)(H2,24,26,27)(H3,25,30,31,36)/t7-,8-,9-,10+,13-,14-,19-,20-,41?/m1/s1
• InChIKey: KUFCDKIESJHHTA-HPXJLMLJSA-N
• XLogP: -0.97
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2P(O)(=S)OCC[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,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?

The InChIKey is KUFCDKIESJHHTA-HPXJLMLJSA-N. The full InChI is InChI=1S/C21H25F2N10O7PS/c22-9-8(3-34)40-20(33-6-29-12-17(33)30-21(25)31-18(12)36)14(9)41(37,42)38-2-1-7-13(35)10(23)19(39-7)32-5-28-11-15(24)26-4-27-16(11)32/h4-10,13-14,19-20,34-35H,1-3H2,(H,37,42)(H2,24,26,27)(H3,25,30,31,36)/t7-,8-,9-,10+,13-,14-,19-,20-,41?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 630.53 g/mol, XLogP of -0.97, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137123043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).