[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C12H15ClN5O6P — CID 58414275

IUPAC[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESNc1nc(Cl)nc2c1ncn2[C@]12C[C@H](O)[C@H](O)[C@@]1(COP(=O)(O)O)C2
InChIInChI=1S/C12H15ClN5O6P/c13-10-16-8(14)6-9(17-10)18(4-15-6)12-1-5(19)7(20)11(12,2-12)3-24-25(21,22)23/h4-5,7,19-20H,1-3H2,(H2,14,16,17)(H2,21,22,23)/t5-,7-,11-,12-/m0/s1
InChIKeyXOXXXRWPOPCZLH-UAHLNWKPSA-N
MW391.71 g/mol
LogP-0.62
Rot. Bonds4

About [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 58414275) has the molecular formula C12H15ClN5O6P and a molecular weight of 391.71 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
PubChem CID58414275
Molecular FormulaC12H15ClN5O6P
Molecular Weight391.71 g/mol
Exact Mass391.04
IUPAC Name[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESNc1nc(Cl)nc2c1ncn2[C@]12C[C@H](O)[C@H](O)[C@@]1(COP(=O)(O)O)C2
InChIInChI=1S/C12H15ClN5O6P/c13-10-16-8(14)6-9(17-10)18(4-15-6)12-1-5(19)7(20)11(12,2-12)3-24-25(21,22)23/h4-5,7,19-20H,1-3H2,(H2,14,16,17)(H2,21,22,23)/t5-,7-,11-,12-/m0/s1
InChIKeyXOXXXRWPOPCZLH-UAHLNWKPSA-N
XLogP-0.62
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87894115
[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
CID 176684997
(2R,3S,5S)-5-(6-amino-2-chloropurin-9-yl)-5-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139688042
(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)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
(1S,2R,3R)-5-[(6-amino-2-chloropurin-9-yl)methyl]-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 163555431
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 58414275) is [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is Nc1nc(Cl)nc2c1ncn2[C@]12C[C@H](O)[C@H](O)[C@@]1(COP(=O)(O)O)C2.
What is the InChIKey of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The InChIKey is XOXXXRWPOPCZLH-UAHLNWKPSA-N. The full InChI is InChI=1S/C12H15ClN5O6P/c13-10-16-8(14)6-9(17-10)18(4-15-6)12-1-5(19)7(20)11(12,2-12)3-24-25(21,22)23/h4-5,7,19-20H,1-3H2,(H2,14,16,17)(H2,21,22,23)/t5-,7-,11-,12-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 391.71 g/mol, XLogP of -0.62, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 58414275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).