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

C10H18N5O9P — CID 23615236

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

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate (PubChem CID 23615236) has the molecular formula C10H18N5O9P and a molecular weight of 383.25 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
• PubChem CID: 23615236
• Molecular Formula: C10H18N5O9P
• Molecular Weight: 383.25 g/mol
• Exact Mass: 383.08
• IUPAC Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.O.O=P(O)(O)O
• InChI: InChI=1S/C10H13N5O4.H3O4P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-5(2,3)4;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);(H3,1,2,3,4);1H2/t4-,6-,7+,10-;;/m1../s1
• InChIKey: RXFAYFRTWFMDTO-MMGZGRSYSA-N
• XLogP: -3.73
• TPSA: 248.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.25
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate (CID 23615236) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate.

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

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

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

The InChIKey is RXFAYFRTWFMDTO-MMGZGRSYSA-N. The full InChI is InChI=1S/C10H13N5O4.H3O4P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-5(2,3)4;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);(H3,1,2,3,4);1H2/t4-,6-,7+,10-;;/m1../s1.

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

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate has a molecular weight of 383.25 g/mol, XLogP of -3.73, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate is sourced from PubChem (CID 23615236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).