[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C11H14N4O13P3-3 — CID 147859884

IUPAC[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O
InChIInChI=1S/C11H17N4O13P3/c1-24-6-2-8(15-5-14-9-10(15)12-4-13-11(9)16)26-7(6)3-25-30(20,21)28-31(22,23)27-29(17,18)19/h4-8H,2-3H2,1H3,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19)/p-3/t6?,7-,8-/m1/s1
InChIKeyHWMATTLIRSSCGT-SPDVFEMOSA-K
MW503.17 g/mol
LogP-2.13
Rot. Bonds9

About [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 147859884) has the molecular formula C11H14N4O13P3-3 and a molecular weight of 503.17 g/mol. Its IUPAC name is [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID147859884
Molecular FormulaC11H14N4O13P3-3
Molecular Weight503.17 g/mol
Exact Mass502.98
IUPAC Name[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCOC1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O
InChIInChI=1S/C11H17N4O13P3/c1-24-6-2-8(15-5-14-9-10(15)12-4-13-11(9)16)26-7(6)3-25-30(20,21)28-31(22,23)27-29(17,18)19/h4-8H,2-3H2,1H3,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19)/p-3/t6?,7-,8-/m1/s1
InChIKeyHWMATTLIRSSCGT-SPDVFEMOSA-K
XLogP-2.13
TPSA250.34 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.17
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [[[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 135965802
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680403
[[(3-methoxy-5-methyloxolan-2-yl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 59137937
[(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
[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 135873450
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 147859884) is [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is COC1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.
What is the InChIKey of [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is HWMATTLIRSSCGT-SPDVFEMOSA-K. The full InChI is InChI=1S/C11H17N4O13P3/c1-24-6-2-8(15-5-14-9-10(15)12-4-13-11(9)16)26-7(6)3-25-30(20,21)28-31(22,23)27-29(17,18)19/h4-8H,2-3H2,1H3,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19)/p-3/t6?,7-,8-/m1/s1.
What are the key properties of [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 503.17 g/mol, XLogP of -2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 147859884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).