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

C24H30N6O4 — CID 10552168

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H30N6O4/c31-12-17-19(29-18(32)11-10-15-6-2-1-3-7-15)21(33)24(34-17)30-14-27-20-22(25-13-26-23(20)30)28-16-8-4-5-9-16/h1-3,6-7,13-14,16-17,19,21,24,31,33H,4-5,8-12H2,(H,29,32)(H,25,26,28)/t17-,19+,21-,24-/m1/s1
InChIKeyWUODBMWPMIQYNX-RMIRKMSDSA-N
MW466.54 g/mol
LogP1.55
Rot. Bonds8

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

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (PubChem CID 10552168) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
PubChem CID10552168
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C24H30N6O4/c31-12-17-19(29-18(32)11-10-15-6-2-1-3-7-15)21(33)24(34-17)30-14-27-20-22(25-13-26-23(20)30)28-16-8-4-5-9-16/h1-3,6-7,13-14,16-17,19,21,24,31,33H,4-5,8-12H2,(H,29,32)(H,25,26,28)/t17-,19+,21-,24-/m1/s1
InChIKeyWUODBMWPMIQYNX-RMIRKMSDSA-N
XLogP1.55
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]-3-phenylpropanamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (CID 10552168) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)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]-3-phenylpropanamide?
The InChIKey is WUODBMWPMIQYNX-RMIRKMSDSA-N. The full InChI is InChI=1S/C24H30N6O4/c31-12-17-19(29-18(32)11-10-15-6-2-1-3-7-15)21(33)24(34-17)30-14-27-20-22(25-13-26-23(20)30)28-16-8-4-5-9-16/h1-3,6-7,13-14,16-17,19,21,24,31,33H,4-5,8-12H2,(H,29,32)(H,25,26,28)/t17-,19+,21-,24-/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]-3-phenylpropanamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide has a molecular weight of 466.54 g/mol, XLogP of 1.55, 8 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]-3-phenylpropanamide is sourced from PubChem (CID 10552168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).