calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

C10H12CaN5O8P — CID 171036373

About calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 171036373) has the molecular formula C10H12CaN5O8P and a molecular weight of 401.29 g/mol. Its IUPAC name is calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
• PubChem CID: 171036373
• Molecular Formula: C10H12CaN5O8P
• Molecular Weight: 401.29 g/mol
• Exact Mass: 401.00
• IUPAC Name: calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
• SMILES: [Ca+2].[H]/N=C1/N=C2C(N=CN2C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1
• InChI: InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-6,9,16-17H,1H2,(H2,11,14,18)(H2,19,20,21);/q;+2/p-2
• InChIKey: LNMNHIIPGXAXIP-UHFFFAOYSA-L
• XLogP: -4.93
• TPSA: 203.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.29
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The IUPAC name of calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 171036373) is calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.

What is the SMILES notation for calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The canonical SMILES for calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is [Ca+2].[H]/N=C1/N=C2C(N=CN2C2OC(COP(=O)([O-])[O-])C(O)C2O)C(=O)N1.

What is the InChIKey of calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The InChIKey is LNMNHIIPGXAXIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-6,9,16-17H,1H2,(H2,11,14,18)(H2,19,20,21);/q;+2/p-2.

What are the key properties of calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?

calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 401.29 g/mol, XLogP of -4.93, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 171036373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).