dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

C16H25N2O15P3 — CID 59414838

IUPACdimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(C#CCO)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C16H25N2O15P3/c1-26-34(23,27-2)32-36(25,29-4)33-35(24,28-3)30-10-13-12(20)8-14(31-13)18-9-11(6-5-7-19)15(21)17-16(18)22/h9,12-14,19-20H,7-8,10H2,1-4H3,(H,17,21,22)/t12?,13-,14-,35?,36?/m1/s1
InChIKeyLICANPGMMXEJSR-SASXISOPSA-N
MW578.30 g/mol
LogP0.49
Rot. Bonds12

About dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (PubChem CID 59414838) has the molecular formula C16H25N2O15P3 and a molecular weight of 578.30 g/mol. Its IUPAC name is dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

Compound Namedimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
PubChem CID59414838
Molecular FormulaC16H25N2O15P3
Molecular Weight578.30 g/mol
Exact Mass578.05
IUPAC Namedimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(C#CCO)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C16H25N2O15P3/c1-26-34(23,27-2)32-36(25,29-4)33-35(24,28-3)30-10-13-12(20)8-14(31-13)18-9-11(6-5-7-19)15(21)17-16(18)22/h9,12-14,19-20H,7-8,10H2,1-4H3,(H,17,21,22)/t12?,13-,14-,35?,36?/m1/s1
InChIKeyLICANPGMMXEJSR-SASXISOPSA-N
XLogP0.49
TPSA220.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 70876015
[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 70875944
dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 59414832
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
dimethylphosphoryl [[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177295324
tetralithium;[[[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323213
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The IUPAC name of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (CID 59414838) is dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.
What is the SMILES notation for dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The canonical SMILES for dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(C#CCO)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The InChIKey is LICANPGMMXEJSR-SASXISOPSA-N. The full InChI is InChI=1S/C16H25N2O15P3/c1-26-34(23,27-2)32-36(25,29-4)33-35(24,28-3)30-10-13-12(20)8-14(31-13)18-9-11(6-5-7-19)15(21)17-16(18)22/h9,12-14,19-20H,7-8,10H2,1-4H3,(H,17,21,22)/t12?,13-,14-,35?,36?/m1/s1.
What are the key properties of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 578.30 g/mol, XLogP of 0.49, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 59414838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).