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

C12H13ClN5O4P — CID 87384275

IUPAC(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1[C@H](O)[C@@H](O)[C@@]2(COP=O)C[C@H]12
InChIInChI=1S/C12H13ClN5O4P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-22-23-21)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)/t4-,6+,7+,8-,12-/m1/s1
InChIKeyMEJWSOAXNFEBHN-MONXJCNHSA-N
MW357.69 g/mol
LogP0.57
Rot. Bonds4

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

(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 87384275) has the molecular formula C12H13ClN5O4P and a molecular weight of 357.69 g/mol. Its IUPAC name is (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID87384275
Molecular FormulaC12H13ClN5O4P
Molecular Weight357.69 g/mol
Exact Mass357.04
IUPAC Name(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1[C@H](O)[C@@H](O)[C@@]2(COP=O)C[C@H]12
InChIInChI=1S/C12H13ClN5O4P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-22-23-21)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)/t4-,6+,7+,8-,12-/m1/s1
InChIKeyMEJWSOAXNFEBHN-MONXJCNHSA-N
XLogP0.57
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.69
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
(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
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
(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 149263677
[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
CID 176684997
[(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
2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid
CID 46871831
[(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-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid
CID 10939367
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 87384275) is (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc(Cl)nc2c1ncn2[C@@H]1[C@H](O)[C@@H](O)[C@@]2(COP=O)C[C@H]12.
What is the InChIKey of (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is MEJWSOAXNFEBHN-MONXJCNHSA-N. The full InChI is InChI=1S/C12H13ClN5O4P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-22-23-21)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)/t4-,6+,7+,8-,12-/m1/s1.
What are the key properties of (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 357.69 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 87384275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).