N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide

C26H34N6O4 — CID 10601274

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C26H34N6O4/c33-14-19-21(31-20(34)13-7-4-10-17-8-2-1-3-9-17)23(35)26(36-19)32-16-29-22-24(27-15-28-25(22)32)30-18-11-5-6-12-18/h1-3,8-9,15-16,18-19,21,23,26,33,35H,4-7,10-14H2,(H,31,34)(H,27,28,30)/t19-,21+,23-,26-/m1/s1
InChIKeyPNANCYPCMNMOAG-YDOBTQPPSA-N
MW494.60 g/mol
LogP2.33
Rot. Bonds10

About N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide (PubChem CID 10601274) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide
PubChem CID10601274
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C26H34N6O4/c33-14-19-21(31-20(34)13-7-4-10-17-8-2-1-3-9-17)23(35)26(36-19)32-16-29-22-24(27-15-28-25(22)32)30-18-11-5-6-12-18/h1-3,8-9,15-16,18-19,21,23,26,33,35H,4-7,10-14H2,(H,31,34)(H,27,28,30)/t19-,21+,23-,26-/m1/s1
InChIKeyPNANCYPCMNMOAG-YDOBTQPPSA-N
XLogP2.33
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide (CID 10601274) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide is O=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide?
The InChIKey is PNANCYPCMNMOAG-YDOBTQPPSA-N. The full InChI is InChI=1S/C26H34N6O4/c33-14-19-21(31-20(34)13-7-4-10-17-8-2-1-3-9-17)23(35)26(36-19)32-16-29-22-24(27-15-28-25(22)32)30-18-11-5-6-12-18/h1-3,8-9,15-16,18-19,21,23,26,33,35H,4-7,10-14H2,(H,31,34)(H,27,28,30)/t19-,21+,23-,26-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide has a molecular weight of 494.60 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-phenylpentanamide is sourced from PubChem (CID 10601274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).