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

C11H18N5O8P — CID 172852038

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

(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (PubChem CID 172852038) has the molecular formula C11H18N5O8P and a molecular weight of 379.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• PubChem CID: 172852038
• Molecular Formula: C11H18N5O8P
• Molecular Weight: 379.27 g/mol
• Exact Mass: 379.09
• IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)O
• InChI: InChI=1S/C11H15N5O4.H3O4P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11;1-5(2,3)4/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15);(H3,1,2,3,4)/t5-,7-,8-,11-;/m1./s1
• InChIKey: YEVGHRHZSXXQGX-YCSZXMBFSA-N
• XLogP: -2.60
• TPSA: 217.30 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	379.27
LogP ≤ 5	-2.60
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,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid?

The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid (CID 172852038) is (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid.

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

The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)O.

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

The InChIKey is YEVGHRHZSXXQGX-YCSZXMBFSA-N. The full InChI is InChI=1S/C11H15N5O4.H3O4P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11;1-5(2,3)4/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15);(H3,1,2,3,4)/t5-,7-,8-,11-;/m1./s1.

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

(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid has a molecular weight of 379.27 g/mol, XLogP of -2.60, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid is sourced from PubChem (CID 172852038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).