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

C18H18ClN5O2 — CID 46844310

IUPAC(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@H]2C[C@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14-,15-,16+/m1/s1
InChIKeyLMYUTZPVPBXDQP-IPQWEPCOSA-N
MW371.83 g/mol
LogP2.00
Rot. Bonds4

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

(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 46844310) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID46844310
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@H]2C[C@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14-,15-,16+/m1/s1
InChIKeyLMYUTZPVPBXDQP-IPQWEPCOSA-N
XLogP2.00
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
CID 75968365
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(1R,2R,3S,4R,5S)-4-[6-(dicyclopropylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70677099
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 46844310) is (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@H]2C[C@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21.
What is the InChIKey of (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is LMYUTZPVPBXDQP-IPQWEPCOSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-10-3-1-2-9(4-10)6-20-17-13-18(22-7-21-17)24(8-23-13)14-11-5-12(11)15(25)16(14)26/h1-4,7-8,11-12,14-16,25-26H,5-6H2,(H,20,21,22)/t11-,12+,14-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 371.83 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 46844310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).