2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

C10H12N5O8P — CID 135460969

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135460969) has the molecular formula C10H12N5O8P and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135460969
• Molecular Formula: C10H12N5O8P
• Molecular Weight: 361.21 g/mol
• Exact Mass: 361.04
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP3(=O)OO3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C10H12N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(21-9)1-20-24(19)22-23-24/h2-3,5-6,9,16-17H,1H2,(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
• InChIKey: DXEWYUYNUDOHKJ-UUOKFMHZSA-N
• XLogP: -1.59
• TPSA: 190.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.21
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 135460969) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](COP3(=O)OO3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is DXEWYUYNUDOHKJ-UUOKFMHZSA-N. The full InChI is InChI=1S/C10H12N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(21-9)1-20-24(19)22-23-24/h2-3,5-6,9,16-17H,1H2,(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 361.21 g/mol, XLogP of -1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).