1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea

C15H20N6O7 — CID 87350538

About 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea

1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea (PubChem CID 87350538) has the molecular formula C15H20N6O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea
• PubChem CID: 87350538
• Molecular Formula: C15H20N6O7
• Molecular Weight: 396.36 g/mol
• Exact Mass: 396.14
• IUPAC Name: 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea
• SMILES: C[C@@H](O)[C@@H](C=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
• InChI: InChI=1S/C15H20N6O7/c1-6(24)7(2-22)19-15(27)20-12-9-13(17-4-16-12)21(5-18-9)14-11(26)10(25)8(3-23)28-14/h2,4-8,10-11,14,23-26H,3H2,1H3,(H2,16,17,19,20,27)/t6-,7-,8-,10?,11?,14-/m1/s1
• InChIKey: TZOMRENHLANSQJ-YXXBBPKMSA-N
• XLogP: -2.49
• TPSA: 191.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	396.36
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea (CID 87350538) is 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea is C[C@@H](O)[C@@H](C=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.

What is the InChIKey of 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea?

The InChIKey is TZOMRENHLANSQJ-YXXBBPKMSA-N. The full InChI is InChI=1S/C15H20N6O7/c1-6(24)7(2-22)19-15(27)20-12-9-13(17-4-16-12)21(5-18-9)14-11(26)10(25)8(3-23)28-14/h2,4-8,10-11,14,23-26H,3H2,1H3,(H2,16,17,19,20,27)/t6-,7-,8-,10?,11?,14-/m1/s1.

What are the key properties of 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea?

1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea has a molecular weight of 396.36 g/mol, XLogP of -2.49, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea is sourced from PubChem (CID 87350538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).