[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C12H15N4O7P — CID 135598563

IUPAC[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@@H]12
InChIInChI=1S/C12H15N4O7P/c17-8-7(16-4-15-6-10(16)13-3-14-11(6)19)5-1-12(5,9(8)18)2-23-24(20,21)22/h3-5,7-9,17-18H,1-2H2,(H,13,14,19)(H2,20,21,22)/t5-,7+,8-,9-,12+/m0/s1
InChIKeyWGWDMWZYYJSDFQ-GXXCTWPXSA-N
MW358.25 g/mol
LogP-1.49
Rot. Bonds4

About [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 135598563) has the molecular formula C12H15N4O7P and a molecular weight of 358.25 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
PubChem CID135598563
Molecular FormulaC12H15N4O7P
Molecular Weight358.25 g/mol
Exact Mass358.07
IUPAC Name[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@@H]12
InChIInChI=1S/C12H15N4O7P/c17-8-7(16-4-15-6-10(16)13-3-14-11(6)19)5-1-12(5,9(8)18)2-23-24(20,21)22/h3-5,7-9,17-18H,1-2H2,(H,13,14,19)(H2,20,21,22)/t5-,7+,8-,9-,12+/m0/s1
InChIKeyWGWDMWZYYJSDFQ-GXXCTWPXSA-N
XLogP-1.49
TPSA170.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 73348763
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
CID 135996023
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate
CID 163819141
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
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
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(COP(=O)(O)O)C[C@@H]12.
What is the InChIKey of [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The InChIKey is WGWDMWZYYJSDFQ-GXXCTWPXSA-N. The full InChI is InChI=1S/C12H15N4O7P/c17-8-7(16-4-15-6-10(16)13-3-14-11(6)19)5-1-12(5,9(8)18)2-23-24(20,21)22/h3-5,7-9,17-18H,1-2H2,(H,13,14,19)(H2,20,21,22)/t5-,7+,8-,9-,12+/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 358.25 g/mol, XLogP of -1.49, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135598563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).