(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride

C24H27Cl3N6O2 — CID 87088530

IUPAC(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25ClN6O2.2ClH/c25-24-29-22(19-23(30-24)31(13-28-19)18-11-17(26)20(32)21(18)33)27-12-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15;;/h1-10,13,16-18,20-21,32-33H,11-12,26H2,(H,27,29,30);2*1H/t17-,18-,20-,21-;;/m1../s1
InChIKeyZCXYUWQRFFQOAN-RTIZHJTNSA-N
MW537.88 g/mol
LogP3.56
Rot. Bonds6

About (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride

(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride (PubChem CID 87088530) has the molecular formula C24H27Cl3N6O2 and a molecular weight of 537.88 g/mol. Its IUPAC name is (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
PubChem CID87088530
Molecular FormulaC24H27Cl3N6O2
Molecular Weight537.88 g/mol
Exact Mass536.13
IUPAC Name(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25ClN6O2.2ClH/c25-24-29-22(19-23(30-24)31(13-28-19)18-11-17(26)20(32)21(18)33)27-12-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15;;/h1-10,13,16-18,20-21,32-33H,11-12,26H2,(H,27,29,30);2*1H/t17-,18-,20-,21-;;/m1../s1
InChIKeyZCXYUWQRFFQOAN-RTIZHJTNSA-N
XLogP3.56
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.88
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 66630908
9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
CID 66630567
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
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
[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-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
cis-(3S,5R)-3-amino-5-[2-chloro-6-(pyrrolidin-3-ylamino)purin-9-yl]cyclopentane-1,2-diol
CID 143641677
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide;dihydrochloride
CID 67019350
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
CID 67019351
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
CID 68960915

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The IUPAC name of (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride (CID 87088530) is (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride.
What is the SMILES notation for (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The canonical SMILES for (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride is Cl.Cl.N[C@@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
The InChIKey is ZCXYUWQRFFQOAN-RTIZHJTNSA-N. The full InChI is InChI=1S/C24H25ClN6O2.2ClH/c25-24-29-22(19-23(30-24)31(13-28-19)18-11-17(26)20(32)21(18)33)27-12-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15;;/h1-10,13,16-18,20-21,32-33H,11-12,26H2,(H,27,29,30);2*1H/t17-,18-,20-,21-;;/m1../s1.
What are the key properties of (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride?
(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride has a molecular weight of 537.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride is sourced from PubChem (CID 87088530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).