N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide

C17H22N6O7 — CID 57097158

About N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide

N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide (PubChem CID 57097158) has the molecular formula C17H22N6O7 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide
• PubChem CID: 57097158
• Molecular Formula: C17H22N6O7
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.15
• IUPAC Name: N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)C(O)ONC(=O)C2CCCC2)C(O)C1O
• InChI: InChI=1S/C17H22N6O7/c18-13-8-14(20-5-19-13)23(6-21-8)16-10(25)9(24)12(29-16)11(26)17(28)30-22-15(27)7-3-1-2-4-7/h5-7,9-10,12,16-17,24-25,28H,1-4H2,(H,22,27)(H2,18,19,20)/t9?,10?,12-,16+,17?/m0/s1
• InChIKey: QPSIDFVWQPOBAE-HQRVRUNESA-N
• XLogP: -1.85
• TPSA: 194.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide?

The IUPAC name of N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide (CID 57097158) is N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide.

What is the SMILES notation for N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide?

The canonical SMILES for N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)C(O)ONC(=O)C2CCCC2)C(O)C1O.

What is the InChIKey of N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide?

The InChIKey is QPSIDFVWQPOBAE-HQRVRUNESA-N. The full InChI is InChI=1S/C17H22N6O7/c18-13-8-14(20-5-19-13)23(6-21-8)16-10(25)9(24)12(29-16)11(26)17(28)30-22-15(27)7-3-1-2-4-7/h5-7,9-10,12,16-17,24-25,28H,1-4H2,(H,22,27)(H2,18,19,20)/t9?,10?,12-,16+,17?/m0/s1.

What are the key properties of N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide?

N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide has a molecular weight of 422.40 g/mol, XLogP of -1.85, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxy-2-oxoethoxy]cyclopentanecarboxamide is sourced from PubChem (CID 57097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).