2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C21H27N10O8PS — CID 137123416

About 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137123416) has the molecular formula C21H27N10O8PS and a molecular weight of 610.55 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 137123416
• Molecular Formula: C21H27N10O8PS
• Molecular Weight: 610.55 g/mol
• Exact Mass: 610.15
• IUPAC Name: 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(O)(=S)OCC[C@H]2O[C@@H](c3cnc4c(N)ncnn34)C[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H27N10O8PS/c22-16-18-24-5-10(31(18)27-7-25-16)13-4-11(33)12(38-13)1-2-36-40(35,41)39-14-3-9(6-32)37-20(14)30-8-26-15-17(30)28-21(23)29-19(15)34/h5,7-9,11-14,20,32-33H,1-4,6H2,(H,35,41)(H2,22,25,27)(H3,23,28,29,34)/t9-,11-,12+,13+,14+,20+,40?/m0/s1
• InChIKey: JQXSNTKJNGRFPP-OZHRNSCWSA-N
• XLogP: -1.10
• TPSA: 256.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.55
LogP ≤ 5	-1.10
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,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137123416) is 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(O)(=S)OCC[C@H]2O[C@@H](c3cnc4c(N)ncnn34)C[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is JQXSNTKJNGRFPP-OZHRNSCWSA-N. The full InChI is InChI=1S/C21H27N10O8PS/c22-16-18-24-5-10(31(18)27-7-25-16)13-4-11(33)12(38-13)1-2-36-40(35,41)39-14-3-9(6-32)37-20(14)30-8-26-15-17(30)28-21(23)29-19(15)34/h5,7-9,11-14,20,32-33H,1-4,6H2,(H,35,41)(H2,22,25,27)(H3,23,28,29,34)/t9-,11-,12+,13+,14+,20+,40?/m0/s1.

What are the key properties of 2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 610.55 g/mol, XLogP of -1.10, 9 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,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).