(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

C19H19ClIN5O3 — CID 10301919

IUPAC(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESOC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccccc4I)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C19H19ClIN5O3/c20-18-24-16(22-6-9-3-1-2-4-11(9)21)12-17(25-18)26(8-23-12)13-10-5-19(10,7-27)15(29)14(13)28/h1-4,8,10,13-15,27-29H,5-7H2,(H,22,24,25)/t10-,13-,14+,15+,19+/m1/s1
InChIKeyANLQCXAZRWMPMZ-DRYZDSLUSA-N
MW527.75 g/mol
LogP1.97
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 10301919) has the molecular formula C19H19ClIN5O3 and a molecular weight of 527.75 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID10301919
Molecular FormulaC19H19ClIN5O3
Molecular Weight527.75 g/mol
Exact Mass527.02
IUPAC Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESOC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccccc4I)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C19H19ClIN5O3/c20-18-24-16(22-6-9-3-1-2-4-11(9)21)12-17(25-18)26(8-23-12)13-10-5-19(10,7-27)15(29)14(13)28/h1-4,8,10,13-15,27-29H,5-7H2,(H,22,24,25)/t10-,13-,14+,15+,19+/m1/s1
InChIKeyANLQCXAZRWMPMZ-DRYZDSLUSA-N
XLogP1.97
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.75
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol 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

(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 162661262
(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 121494157
(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-1-(chloromethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155557387
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
(1R,2R,3S,4R,5S)-4-[6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 155512086
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 10301919) is (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccccc4I)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is ANLQCXAZRWMPMZ-DRYZDSLUSA-N. The full InChI is InChI=1S/C19H19ClIN5O3/c20-18-24-16(22-6-9-3-1-2-4-11(9)21)12-17(25-18)26(8-23-12)13-10-5-19(10,7-27)15(29)14(13)28/h1-4,8,10,13-15,27-29H,5-7H2,(H,22,24,25)/t10-,13-,14+,15+,19+/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 527.75 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 10301919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).