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

C10H12N5O9P — CID 142388194

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 142388194) has the molecular formula C10H12N5O9P and a molecular weight of 377.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 142388194
• Molecular Formula: C10H12N5O9P
• Molecular Weight: 377.21 g/mol
• Exact Mass: 377.04
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: [H]/N=C1/N=C2C(=NC(=O)N2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
• InChI: InChI=1S/C10H12N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H2,11,14,18)(H2,20,21,22)/t2-,4-,5-,8-/m1/s1
• InChIKey: YFMDZEPTKLTXHQ-UMMCILCDSA-N
• XLogP: -3.12
• TPSA: 214.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.21
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	6
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-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 142388194) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is [H]/N=C1/N=C2C(=NC(=O)N2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1.

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

The InChIKey is YFMDZEPTKLTXHQ-UMMCILCDSA-N. The full InChI is InChI=1S/C10H12N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H2,11,14,18)(H2,20,21,22)/t2-,4-,5-,8-/m1/s1.

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 377.21 g/mol, XLogP of -3.12, 4 rotatable bonds, 6 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-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 142388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).