[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide

C19H27BN8O9P- — CID 158456360

About [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide

[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide (PubChem CID 158456360) has the molecular formula C19H27BN8O9P- and a molecular weight of 553.26 g/mol. Its IUPAC name is [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide
• PubChem CID: 158456360
• Molecular Formula: C19H27BN8O9P-
• Molecular Weight: 553.26 g/mol
• Exact Mass: 553.17
• IUPAC Name: [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide
• SMILES: [BH3-][P+]([O-])(OC[C@H]1O[C@@H](n2cnc(N)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1CO
• InChI: InChI=1S/C19H27BN8O9P/c1-8-24-16-15(17(31)25-8)22-6-27(16)14-3-10(11(4-29)35-14)37-38(20,33)34-5-12-9(30)2-13(36-12)28-7-23-18(21)26-19(28)32/h6-7,9-14,29-30H,2-5H2,1,20H3,(H2,21,26,32)(H,24,25,31)/q-1/t9?,10?,11-,12-,13-,14-,38?/m1/s1
• InChIKey: WWNXNRVEMPYFBM-FPZHBURGSA-N
• XLogP: -3.60
• TPSA: 237.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.26
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide?

The IUPAC name of [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide (CID 158456360) is [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide.

What is the SMILES notation for [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide?

The canonical SMILES for [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide is [BH3-][P+]([O-])(OC[C@H]1O[C@@H](n2cnc(N)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1CO.

What is the InChIKey of [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide?

The InChIKey is WWNXNRVEMPYFBM-FPZHBURGSA-N. The full InChI is InChI=1S/C19H27BN8O9P/c1-8-24-16-15(17(31)25-8)22-6-27(16)14-3-10(11(4-29)35-14)37-38(20,33)34-5-12-9(30)2-13(36-12)28-7-23-18(21)26-19(28)32/h6-7,9-14,29-30H,2-5H2,1,20H3,(H2,21,26,32)(H,24,25,31)/q-1/t9?,10?,11-,12-,13-,14-,38?/m1/s1.

What are the key properties of [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide?

[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide has a molecular weight of 553.26 g/mol, XLogP of -3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide is sourced from PubChem (CID 158456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).