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

C25H32N6O4 — CID 10672371

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/m1/s1
InChIKeyKTTWXTFKDYPIGY-DPQLKAKJSA-N
MW480.57 g/mol
LogP1.94
Rot. Bonds9

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

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide (PubChem CID 10672371) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide
PubChem CID10672371
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/m1/s1
InChIKeyKTTWXTFKDYPIGY-DPQLKAKJSA-N
XLogP1.94
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.94
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]-4-phenylbutanamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide (CID 10672371) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide is O=C(CCCc1ccccc1)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]-4-phenylbutanamide?
The InChIKey is KTTWXTFKDYPIGY-DPQLKAKJSA-N. The full InChI is InChI=1S/C25H32N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h1-3,7-8,14-15,17-18,20,22,25,32,34H,4-6,9-13H2,(H,30,33)(H,26,27,29)/t18-,20+,22-,25-/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]-4-phenylbutanamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutanamide has a molecular weight of 480.57 g/mol, XLogP of 1.94, 9 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]-4-phenylbutanamide is sourced from PubChem (CID 10672371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).