[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite

C11H16N5O6P — CID 174014372

About [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite

[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite (PubChem CID 174014372) has the molecular formula C11H16N5O6P and a molecular weight of 345.25 g/mol. Its IUPAC name is [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
• PubChem CID: 174014372
• Molecular Formula: C11H16N5O6P
• Molecular Weight: 345.25 g/mol
• Exact Mass: 345.08
• IUPAC Name: [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
• SMILES: Nc1nc2c(c(=O)[nH]1)NCN2[C@H]1C/C(=C\O)[C@@H](COP(O)O)O1
• InChI: InChI=1S/C11H16N5O6P/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(2-17)6(22-7)3-21-23(19)20/h2,6-7,13,17,19-20H,1,3-4H2,(H3,12,14,15,18)/b5-2+/t6-,7-/m1/s1
• InChIKey: SCMBVAKPAUFXAO-RDOFSXSHSA-N
• XLogP: -0.67
• TPSA: 166.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.25
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite?

The IUPAC name of [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite (CID 174014372) is [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite.

What is the SMILES notation for [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite?

The canonical SMILES for [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite is Nc1nc2c(c(=O)[nH]1)NCN2[C@H]1C/C(=C\O)[C@@H](COP(O)O)O1.

What is the InChIKey of [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite?

The InChIKey is SCMBVAKPAUFXAO-RDOFSXSHSA-N. The full InChI is InChI=1S/C11H16N5O6P/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(2-17)6(22-7)3-21-23(19)20/h2,6-7,13,17,19-20H,1,3-4H2,(H3,12,14,15,18)/b5-2+/t6-,7-/m1/s1.

What are the key properties of [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite?

[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite has a molecular weight of 345.25 g/mol, XLogP of -0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 174014372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).