(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione

C17H21N9O6 — CID 159864050

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione (PubChem CID 159864050) has the molecular formula C17H21N9O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione
• PubChem CID: 159864050
• Molecular Formula: C17H21N9O6
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.16
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H13N5O4.C7H8N4O2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);3H,1-2H3,(H,9,12,13)/t4-,6-,7-,10-;/m1./s1
• InChIKey: NRMXHDKAQBYMFA-MCDZGGTQSA-N
• XLogP: -3.02
• TPSA: 212.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione (CID 159864050) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione.

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

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)[nH]c(=O)n2C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is NRMXHDKAQBYMFA-MCDZGGTQSA-N. The full InChI is InChI=1S/C10H13N5O4.C7H8N4O2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);3H,1-2H3,(H,9,12,13)/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;3,7-dimethylpurine-2,6-dione?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;3,7-dimethylpurine-2,6-dione has a molecular weight of 447.41 g/mol, XLogP of -3.02, 2 rotatable bonds, 5 hydrogen bond donors, and 14 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;3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 159864050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).