[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate

C28H29ClN6O7 — CID 86647545

IUPAC[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H29ClN6O7/c1-14(36)42-12-22(39)32-20-10-21(25(41)24(20)40)35-13-31-23-26(33-28(29)34-27(23)35)30-11-19(15-2-6-17(37)7-3-15)16-4-8-18(38)9-5-16/h2-9,13,19-21,24-25,37-38,40-41H,10-12H2,1H3,(H,32,39)(H,30,33,34)/t20-,21+,24+,25-/m0/s1
InChIKeyDQHOZEAZBNZUMD-JMLJLYKJSA-N
MW597.03 g/mol
LogP1.85
Rot. Bonds9

About [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate

[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate (PubChem CID 86647545) has the molecular formula C28H29ClN6O7 and a molecular weight of 597.03 g/mol. Its IUPAC name is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
PubChem CID86647545
Molecular FormulaC28H29ClN6O7
Molecular Weight597.03 g/mol
Exact Mass596.18
IUPAC Name[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H29ClN6O7/c1-14(36)42-12-22(39)32-20-10-21(25(41)24(20)40)35-13-31-23-26(33-28(29)34-27(23)35)30-11-19(15-2-6-17(37)7-3-15)16-4-8-18(38)9-5-16/h2-9,13,19-21,24-25,37-38,40-41H,10-12H2,1H3,(H,32,39)(H,30,33,34)/t20-,21+,24+,25-/m0/s1
InChIKeyDQHOZEAZBNZUMD-JMLJLYKJSA-N
XLogP1.85
TPSA191.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate with MolForge

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Related Compounds

N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630644
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 87088530
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 66629816
[(1S,2R,3S,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 68917049
N-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [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) is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate?
The InChIKey is DQHOZEAZBNZUMD-JMLJLYKJSA-N. The full InChI is InChI=1S/C28H29ClN6O7/c1-14(36)42-12-22(39)32-20-10-21(25(41)24(20)40)35-13-31-23-26(33-28(29)34-27(23)35)30-11-19(15-2-6-17(37)7-3-15)16-4-8-18(38)9-5-16/h2-9,13,19-21,24-25,37-38,40-41H,10-12H2,1H3,(H,32,39)(H,30,33,34)/t20-,21+,24+,25-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate?
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate has a molecular weight of 597.03 g/mol, XLogP of 1.85, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 86647545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).