N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide

C27H34N6O3 — CID 10951075

IUPACN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide
SMILESC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C27H34N6O3/c1-17-20(32-26(35)27(13-7-8-14-27)18-9-3-2-4-10-18)22(34)25(36-17)33-16-30-21-23(28-15-29-24(21)33)31-19-11-5-6-12-19/h2-4,9-10,15-17,19-20,22,25,34H,5-8,11-14H2,1H3,(H,32,35)(H,28,29,31)/t17-,20+,22-,25-/m1/s1
InChIKeyKXYIEHRCZNUBSU-ZGCBHORLSA-N
MW490.61 g/mol
LogP3.46
Rot. Bonds6

About N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide

N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 10951075) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide
PubChem CID10951075
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide
SMILESC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C27H34N6O3/c1-17-20(32-26(35)27(13-7-8-14-27)18-9-3-2-4-10-18)22(34)25(36-17)33-16-30-21-23(28-15-29-24(21)33)31-19-11-5-6-12-19/h2-4,9-10,15-17,19-20,22,25,34H,5-8,11-14H2,1H3,(H,32,35)(H,28,29,31)/t17-,20+,22-,25-/m1/s1
InChIKeyKXYIEHRCZNUBSU-ZGCBHORLSA-N
XLogP3.46
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide (CID 10951075) is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide is C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is KXYIEHRCZNUBSU-ZGCBHORLSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17-20(32-26(35)27(13-7-8-14-27)18-9-3-2-4-10-18)22(34)25(36-17)33-16-30-21-23(28-15-29-24(21)33)31-19-11-5-6-12-19/h2-4,9-10,15-17,19-20,22,25,34H,5-8,11-14H2,1H3,(H,32,35)(H,28,29,31)/t17-,20+,22-,25-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide?
N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 10951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).