9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one

C19H26N8O9P2 — CID 165006561

About 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 165006561) has the molecular formula C19H26N8O9P2 and a molecular weight of 572.41 g/mol. Its IUPAC name is 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 165006561
• Molecular Formula: C19H26N8O9P2
• Molecular Weight: 572.41 g/mol
• Exact Mass: 572.13
• IUPAC Name: 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
• SMILES: [H]P=P(O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1O)OC1C[C@H](n2cnc(N)nc2=O)O[C@@H]1CO
• InChI: InChI=1S/C19H26N8O9P2/c1-8-23-16-15(17(30)24-8)21-6-26(16)13-2-9(29)12(35-13)5-33-38(32,37)36-10-3-14(34-11(10)4-28)27-7-22-18(20)25-19(27)31/h6-7,9-14,28-29,32,37H,2-5H2,1H3,(H2,20,25,31)(H,23,24,30)/t9?,10?,11-,12-,13-,14-,38?/m1/s1
• InChIKey: AUTNSBXHQXUUAU-FPZHBURGSA-N
• XLogP: -1.20
• TPSA: 234.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one (CID 165006561) is 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one is [H]P=P(O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1O)OC1C[C@H](n2cnc(N)nc2=O)O[C@@H]1CO.

What is the InChIKey of 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

The InChIKey is AUTNSBXHQXUUAU-FPZHBURGSA-N. The full InChI is InChI=1S/C19H26N8O9P2/c1-8-23-16-15(17(30)24-8)21-6-26(16)13-2-9(29)12(35-13)5-33-38(32,37)36-10-3-14(34-11(10)4-28)27-7-22-18(20)25-19(27)31/h6-7,9-14,28-29,32,37H,2-5H2,1H3,(H2,20,25,31)(H,23,24,30)/t9?,10?,11-,12-,13-,14-,38?/m1/s1.

What are the key properties of 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one?

9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 572.41 g/mol, XLogP of -1.20, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 165006561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).