[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

C11H13Cl2N4O6P — CID 130458205

IUPAC[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1O
InChIInChI=1S/C11H13Cl2N4O6P/c1-21-24(19,20)22-3-6-5(18)2-7(23-6)17-4-14-8-9(12)15-11(13)16-10(8)17/h4-7,18H,2-3H2,1H3,(H,19,20)/t5-,6-,7-/m1/s1
InChIKeyXOPLSVNIYKFHDJ-FSDSQADBSA-N
MW399.13 g/mol
LogP1.54
Rot. Bonds5

About [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 130458205) has the molecular formula C11H13Cl2N4O6P and a molecular weight of 399.13 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID130458205
Molecular FormulaC11H13Cl2N4O6P
Molecular Weight399.13 g/mol
Exact Mass397.99
IUPAC Name[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1O
InChIInChI=1S/C11H13Cl2N4O6P/c1-21-24(19,20)22-3-6-5(18)2-7(23-6)17-4-14-8-9(12)15-11(13)16-10(8)17/h4-7,18H,2-3H2,1H3,(H,19,20)/t5-,6-,7-/m1/s1
InChIKeyXOPLSVNIYKFHDJ-FSDSQADBSA-N
XLogP1.54
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[5-(2-amino-6-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123293097
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
CID 20656110
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 130458205) is [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1O.
What is the InChIKey of [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is XOPLSVNIYKFHDJ-FSDSQADBSA-N. The full InChI is InChI=1S/C11H13Cl2N4O6P/c1-21-24(19,20)22-3-6-5(18)2-7(23-6)17-4-14-8-9(12)15-11(13)16-10(8)17/h4-7,18H,2-3H2,1H3,(H,19,20)/t5-,6-,7-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 399.13 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 130458205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).