(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine

C15H20N9O8P — CID 174588439

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine (PubChem CID 174588439) has the molecular formula C15H20N9O8P and a molecular weight of 485.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine
• PubChem CID: 174588439
• Molecular Formula: C15H20N9O8P
• Molecular Weight: 485.35 g/mol
• Exact Mass: 485.12
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.c1ncc2[nH]cnc2n1
• InChI: InChI=1S/C10H13N5O4.C5H4N4.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-4-5(8-2-6-1)9-3-7-4;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1-3H,(H,6,7,8,9);(H3,1,2,3,4)/t4-,6-,7-,10-;;/m1../s1
• InChIKey: GOEPEVJBKXXDDW-IDIVVRGQSA-N
• XLogP: -2.56
• TPSA: 271.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.35
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine (CID 174588439) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.c1ncc2[nH]cnc2n1.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine?

The InChIKey is GOEPEVJBKXXDDW-IDIVVRGQSA-N. The full InChI is InChI=1S/C10H13N5O4.C5H4N4.H3O4P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-4-5(8-2-6-1)9-3-7-4;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1-3H,(H,6,7,8,9);(H3,1,2,3,4)/t4-,6-,7-,10-;;/m1../s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine has a molecular weight of 485.35 g/mol, XLogP of -2.56, 2 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine is sourced from PubChem (CID 174588439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).