N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide

C17H23N5O5 — CID 139660972

About N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide (PubChem CID 139660972) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
• PubChem CID: 139660972
• Molecular Formula: C17H23N5O5
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.17
• IUPAC Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
• SMILES: O=C(Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)C1CCCCC1
• InChI: InChI=1S/C17H23N5O5/c23-7-11-10(24)6-12(27-11)22-8-18-13-14(22)19-17(21-16(13)26)20-15(25)9-4-2-1-3-5-9/h8-12,23-24H,1-7H2,(H2,19,20,21,25,26)/t10-,11+,12+/m0/s1
• InChIKey: BFJVWPIJIFAQPB-QJPTWQEYSA-N
• XLogP: 0.28
• TPSA: 142.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide (CID 139660972) is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)C1CCCCC1.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide?

The InChIKey is BFJVWPIJIFAQPB-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H23N5O5/c23-7-11-10(24)6-12(27-11)22-8-18-13-14(22)19-17(21-16(13)26)20-15(25)9-4-2-1-3-5-9/h8-12,23-24H,1-7H2,(H2,19,20,21,25,26)/t10-,11+,12+/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide?

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide has a molecular weight of 377.40 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 139660972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).