benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate

C23H27ClN6O4 — CID 86643999

IUPACbenzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
SMILESO=C(N[C@H]1C[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C23H27ClN6O4/c24-22-28-20(26-14-8-4-5-9-14)17-21(29-22)30(12-25-17)16-10-15(18(31)19(16)32)27-23(33)34-11-13-6-2-1-3-7-13/h1-3,6-7,12,14-16,18-19,31-32H,4-5,8-11H2,(H,27,33)(H,26,28,29)/t15-,16+,18+,19-/m0/s1
InChIKeyRTBFWSRDZMEYNI-ISARSNTHSA-N
MW486.96 g/mol
LogP2.80
Rot. Bonds6

About benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate

benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate (PubChem CID 86643999) has the molecular formula C23H27ClN6O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
PubChem CID86643999
Molecular FormulaC23H27ClN6O4
Molecular Weight486.96 g/mol
Exact Mass486.18
IUPAC Namebenzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
SMILESO=C(N[C@H]1C[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C23H27ClN6O4/c24-22-28-20(26-14-8-4-5-9-14)17-21(29-22)30(12-25-17)16-10-15(18(31)19(16)32)27-23(33)34-11-13-6-2-1-3-7-13/h1-3,6-7,12,14-16,18-19,31-32H,4-5,8-11H2,(H,27,33)(H,26,28,29)/t15-,16+,18+,19-/m0/s1
InChIKeyRTBFWSRDZMEYNI-ISARSNTHSA-N
XLogP2.80
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl N-[(2S)-1-[[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 87240157
N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea
CID 59418919
1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea
CID 24877819
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
CID 86647545
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate (CID 86643999) is benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate is O=C(N[C@H]1C[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
The InChIKey is RTBFWSRDZMEYNI-ISARSNTHSA-N. The full InChI is InChI=1S/C23H27ClN6O4/c24-22-28-20(26-14-8-4-5-9-14)17-21(29-22)30(12-25-17)16-10-15(18(31)19(16)32)27-23(33)34-11-13-6-2-1-3-7-13/h1-3,6-7,12,14-16,18-19,31-32H,4-5,8-11H2,(H,27,33)(H,26,28,29)/t15-,16+,18+,19-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate?
benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate has a molecular weight of 486.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate is sourced from PubChem (CID 86643999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).