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

C19H20ClN5O4 — CID 44632794

IUPAC(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCOc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14-,15+,16-/m0/s1
InChIKeyDVJBTFRGRNLCBG-QXTAPFHLSA-N
MW417.85 g/mol
LogP1.72
Rot. Bonds5

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

(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 44632794) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID44632794
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCOc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14-,15+,16-/m0/s1
InChIKeyDVJBTFRGRNLCBG-QXTAPFHLSA-N
XLogP1.72
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 44632794) is (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is COc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1.
What is the InChIKey of (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is DVJBTFRGRNLCBG-QXTAPFHLSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-29-9-2-3-12(26)8(4-9)6-21-17-13-18(24-19(20)23-17)25(7-22-13)14-10-5-11(10)15(27)16(14)28/h2-4,7,10-11,14-16,26-28H,5-6H2,1H3,(H,21,23,24)/t10-,11+,14-,15+,16-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 417.85 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 44632794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).