(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C15H15N8O11P — CID 175265142

About (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 175265142) has the molecular formula C15H15N8O11P and a molecular weight of 514.30 g/mol. Its IUPAC name is (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 175265142
• Molecular Formula: C15H15N8O11P
• Molecular Weight: 514.30 g/mol
• Exact Mass: 514.06
• IUPAC Name: (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: O=c1[nH]c(=O)c2ncn(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=O)[nH]c54)[C@H](O)[C@@H]3O)c2[nH]1
• InChI: InChI=1S/C15H15N8O11P/c24-7-4(33-13(8(7)25)22-2-16-5-9(22)18-14(28)20-11(5)26)1-32-35(30,31)34-23-3-17-6-10(23)19-15(29)21-12(6)27/h2-4,7-8,13,24-25H,1H2,(H,30,31)(H2,18,20,26,28)(H2,19,21,27,29)/t4-,7-,8-,13-/m1/s1
• InChIKey: HMJALWSSGOVHLZ-ODDSTHBYSA-N
• XLogP: -4.00
• TPSA: 272.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.30
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 175265142) is (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is O=c1[nH]c(=O)c2ncn(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=O)[nH]c54)[C@H](O)[C@@H]3O)c2[nH]1.

What is the InChIKey of (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HMJALWSSGOVHLZ-ODDSTHBYSA-N. The full InChI is InChI=1S/C15H15N8O11P/c24-7-4(33-13(8(7)25)22-2-16-5-9(22)18-14(28)20-11(5)26)1-32-35(30,31)34-23-3-17-6-10(23)19-15(29)21-12(6)27/h2-4,7-8,13,24-25H,1H2,(H,30,31)(H2,18,20,26,28)(H2,19,21,27,29)/t4-,7-,8-,13-/m1/s1.

What are the key properties of (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

(2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 514.30 g/mol, XLogP of -4.00, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dioxo-3H-purin-9-yl) [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 175265142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).