[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate

C11H16N5O7P — CID 137104151

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 137104151) has the molecular formula C11H16N5O7P and a molecular weight of 361.25 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 137104151
• Molecular Formula: C11H16N5O7P
• Molecular Weight: 361.25 g/mol
• Exact Mass: 361.08
• IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C11H16N5O7P/c1-21-3-6-5(23-24(18,19)20)2-7(22-6)16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/t5-,6+,7+/m0/s1
• InChIKey: CPNCCPVFPBDPBI-RRKCRQDMSA-N
• XLogP: -0.89
• TPSA: 174.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.25
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 137104151) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate is COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(=O)(O)O.

What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is CPNCCPVFPBDPBI-RRKCRQDMSA-N. The full InChI is InChI=1S/C11H16N5O7P/c1-21-3-6-5(23-24(18,19)20)2-7(22-6)16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/t5-,6+,7+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 361.25 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 137104151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).