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

C20H25N10O8PS — CID 174011485

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

2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (PubChem CID 174011485) has the molecular formula C20H25N10O8PS and a molecular weight of 596.52 g/mol. Its IUPAC name is 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• PubChem CID: 174011485
• Molecular Formula: C20H25N10O8PS
• Molecular Weight: 596.52 g/mol
• Exact Mass: 596.13
• IUPAC Name: 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@]2(OP(O)(=S)OC[C@H]3O[C@@H](c4cnc5c(N)ncnn45)C[C@@H]3O)CO[C@H](CO)C2)c(=O)[nH]1
• InChI: InChI=1S/C20H25N10O8PS/c21-15-17-23-3-10(30(17)26-7-24-15)12-1-11(32)13(37-12)5-36-39(34,40)38-20(2-9(4-31)35-6-20)29-8-25-14-16(29)27-19(22)28-18(14)33/h3,7-9,11-13,31-32H,1-2,4-6H2,(H,34,40)(H2,21,24,26)(H3,22,27,28,33)/t9-,11-,12+,13+,20+,39?/m0/s1
• InChIKey: GNULOUUOQRQBPO-KDNLKTCPSA-N
• XLogP: -1.70
• TPSA: 256.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	-1.70
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-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one (CID 174011485) is 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@]2(OP(O)(=S)OC[C@H]3O[C@@H](c4cnc5c(N)ncnn45)C[C@@H]3O)CO[C@H](CO)C2)c(=O)[nH]1.

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

The InChIKey is GNULOUUOQRQBPO-KDNLKTCPSA-N. The full InChI is InChI=1S/C20H25N10O8PS/c21-15-17-23-3-10(30(17)26-7-24-15)12-1-11(32)13(37-12)5-36-39(34,40)38-20(2-9(4-31)35-6-20)29-8-25-14-16(29)27-19(22)28-18(14)33/h3,7-9,11-13,31-32H,1-2,4-6H2,(H,34,40)(H2,21,24,26)(H3,22,27,28,33)/t9-,11-,12+,13+,20+,39?/m0/s1.

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

2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one has a molecular weight of 596.52 g/mol, XLogP of -1.70, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(3R,5S)-3-[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 174011485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).