[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C19H26N7O13P — CID 45052522

About [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 45052522) has the molecular formula C19H26N7O13P and a molecular weight of 591.43 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 45052522
• Molecular Formula: C19H26N7O13P
• Molecular Weight: 591.43 g/mol
• Exact Mass: 591.13
• IUPAC Name: [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NC1=NC(=O)C2N=CN(C3OC(CO)C(OP(=O)(O)OCC4OC(N5CCC(=O)NC5=O)C(O)C4O)C3O)C2=N1
• InChI: InChI=1S/C19H26N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)25-2-1-8(28)22-19(25)33/h5-7,9-13,16-17,27,29-31H,1-4H2,(H,34,35)(H2,20,24,32)(H,22,28,33)
• InChIKey: UQHSLDQZHGNFRK-UHFFFAOYSA-N
• XLogP: -5.08
• TPSA: 287.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	7
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 [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 45052522) is [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is NC1=NC(=O)C2N=CN(C3OC(CO)C(OP(=O)(O)OCC4OC(N5CCC(=O)NC5=O)C(O)C4O)C3O)C2=N1.

What is the InChIKey of [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is UQHSLDQZHGNFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)25-2-1-8(28)22-19(25)33/h5-7,9-13,16-17,27,29-31H,1-4H2,(H,34,35)(H2,20,24,32)(H,22,28,33).

What are the key properties of [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 591.43 g/mol, XLogP of -5.08, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 45052522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).