5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide

C21H26N6O4S — CID 70677960

IUPAC5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H26N6O4S/c22-19-16-20(24-11-23-19)27(12-25-16)21-18(30)17(29)14(31-21)10-32-9-5-4-8-15(28)26-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,17-18,21,29-30H,4-5,8-10H2,(H,26,28)(H2,22,23,24)/t14-,17-,18-,21-/m1/s1
InChIKeyBKKHEFHWVXCOJD-HAXDFEGKSA-N
MW458.54 g/mol
LogP1.57
Rot. Bonds9

About 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide

5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide (PubChem CID 70677960) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide.

Molecular Properties

Compound Name5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
PubChem CID70677960
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H26N6O4S/c22-19-16-20(24-11-23-19)27(12-25-16)21-18(30)17(29)14(31-21)10-32-9-5-4-8-15(28)26-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,17-18,21,29-30H,4-5,8-10H2,(H,26,28)(H2,22,23,24)/t14-,17-,18-,21-/m1/s1
InChIKeyBKKHEFHWVXCOJD-HAXDFEGKSA-N
XLogP1.57
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
CID 70678246
1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
CID 67988948
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-4-sulfanylbutanoic acid
CID 175503671
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 162673812
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-(difluoromethyl)butanoic acid
CID 22826066
2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine
CID 177379624

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide?
The IUPAC name of 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide (CID 70677960) is 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide.
What is the SMILES notation for 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide?
The canonical SMILES for 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide?
The InChIKey is BKKHEFHWVXCOJD-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H26N6O4S/c22-19-16-20(24-11-23-19)27(12-25-16)21-18(30)17(29)14(31-21)10-32-9-5-4-8-15(28)26-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,17-18,21,29-30H,4-5,8-10H2,(H,26,28)(H2,22,23,24)/t14-,17-,18-,21-/m1/s1.
What are the key properties of 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide?
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide has a molecular weight of 458.54 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide is sourced from PubChem (CID 70677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).