[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H12N5O8P — CID 151390054

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 151390054) has the molecular formula C10H12N5O8P and a molecular weight of 361.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 151390054
• Molecular Formula: C10H12N5O8P
• Molecular Weight: 361.21 g/mol
• Exact Mass: 361.04
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: [H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H12N5O8P/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,11,16-17H,1H2,(H2,19,20,21)/b11-7-/t3-,5-,6-,9-/m1/s1
• InChIKey: OUGFMYHNIBAXFD-OJPDONCTSA-N
• XLogP: -2.16
• TPSA: 197.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.21
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 151390054) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is [H]/N=C1\N=CN=C2C1=NC(=O)N2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is OUGFMYHNIBAXFD-OJPDONCTSA-N. The full InChI is InChI=1S/C10H12N5O8P/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,11,16-17H,1H2,(H2,19,20,21)/b11-7-/t3-,5-,6-,9-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 361.21 g/mol, XLogP of -2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 151390054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).