(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

C12H14ClN5O3 — CID 170440050

IUPAC(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@]2(CO)C[C@H]12
InChIInChI=1S/C12H14ClN5O3/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-19)8(21)7(6)20/h3-4,6-8,19-21H,1-2H2,(H2,14,16,17)/t4-,6-,7-,8-,12+/m1/s1
InChIKeyZPRWMVGQJGNLCO-IZHPCAQJSA-N
MW311.73 g/mol
LogP-0.66
Rot. Bonds2

About (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 170440050) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID170440050
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@]2(CO)C[C@H]12
InChIInChI=1S/C12H14ClN5O3/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-19)8(21)7(6)20/h3-4,6-8,19-21H,1-2H2,(H2,14,16,17)/t4-,6-,7-,8-,12+/m1/s1
InChIKeyZPRWMVGQJGNLCO-IZHPCAQJSA-N
XLogP-0.66
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(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-amino-2-chloropurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 121403225
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 88568703
(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
bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
CID 167690734
(1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 167541918
[(1R,2R,4S,5R,6S)-5-(6-amino-2-chloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]-dideuteriomethanol
CID 71563129
[(1R,2R,3S,4R,5S)-4-(6-amino-2-iodopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 88568698
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 170440050) is (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@]2(CO)C[C@H]12.
What is the InChIKey of (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is ZPRWMVGQJGNLCO-IZHPCAQJSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-19)8(21)7(6)20/h3-4,6-8,19-21H,1-2H2,(H2,14,16,17)/t4-,6-,7-,8-,12+/m1/s1.
What are the key properties of (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 311.73 g/mol, XLogP of -0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 170440050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).