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

C30H34ClN7O7 — CID 87240157

IUPACbenzyl 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
SMILESO=C(N[C@@H](CO)C(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C30H34ClN7O7/c31-29-36-26(33-19(13-39)11-17-7-3-1-4-8-17)23-27(37-29)38(16-32-23)22-12-20(24(41)25(22)42)34-28(43)21(14-40)35-30(44)45-15-18-9-5-2-6-10-18/h1-10,16,19-22,24-25,39-42H,11-15H2,(H,34,43)(H,35,44)(H,33,36,37)/t19-,20-,21-,22+,24+,25-/m0/s1
InChIKeyDMOQADFUASZVAR-QDBPOVDSSA-N
MW640.10 g/mol
LogP0.93
Rot. Bonds12

About 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

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 (PubChem CID 87240157) has the molecular formula C30H34ClN7O7 and a molecular weight of 640.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID87240157
Molecular FormulaC30H34ClN7O7
Molecular Weight640.10 g/mol
Exact Mass639.22
IUPAC Namebenzyl 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
SMILESO=C(N[C@@H](CO)C(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C30H34ClN7O7/c31-29-36-26(33-19(13-39)11-17-7-3-1-4-8-17)23-27(37-29)38(16-32-23)22-12-20(24(41)25(22)42)34-28(43)21(14-40)35-30(44)45-15-18-9-5-2-6-10-18/h1-10,16,19-22,24-25,39-42H,11-15H2,(H,34,43)(H,35,44)(H,33,36,37)/t19-,20-,21-,22+,24+,25-/m0/s1
InChIKeyDMOQADFUASZVAR-QDBPOVDSSA-N
XLogP0.93
TPSA203.98 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-N-ethyl-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purine-2-carboxamide
CID 59418823
(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol
CID 59496968
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
CID 68915834
N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 59418818
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H](CO)C(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DMOQADFUASZVAR-QDBPOVDSSA-N. The full InChI is InChI=1S/C30H34ClN7O7/c31-29-36-26(33-19(13-39)11-17-7-3-1-4-8-17)23-27(37-29)38(16-32-23)22-12-20(24(41)25(22)42)34-28(43)21(14-40)35-30(44)45-15-18-9-5-2-6-10-18/h1-10,16,19-22,24-25,39-42H,11-15H2,(H,34,43)(H,35,44)(H,33,36,37)/t19-,20-,21-,22+,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.10 g/mol, XLogP of 0.93, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87240157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).