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

C14H25N2O15P3 — CID 70876015

IUPACdimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-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(CO)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C14H25N2O15P3/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-8-11-10(18)5-12(29-11)16-6-9(7-17)13(19)15-14(16)20/h6,10-12,17-18H,5,7-8H2,1-4H3,(H,15,19,20)/t10?,11-,12-,33?,34?/m1/s1
InChIKeyZMNJOYRBEIJMAS-YAZBVRDZSA-N
MW554.28 g/mol
LogP0.64
Rot. Bonds13

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

dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (PubChem CID 70876015) has the molecular formula C14H25N2O15P3 and a molecular weight of 554.28 g/mol. Its IUPAC name is dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

Compound Namedimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
PubChem CID70876015
Molecular FormulaC14H25N2O15P3
Molecular Weight554.28 g/mol
Exact Mass554.05
IUPAC Namedimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-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(CO)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C14H25N2O15P3/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-8-11-10(18)5-12(29-11)16-6-9(7-17)13(19)15-14(16)20/h6,10-12,17-18H,5,7-8H2,1-4H3,(H,15,19,20)/t10?,11-,12-,33?,34?/m1/s1
InChIKeyZMNJOYRBEIJMAS-YAZBVRDZSA-N
XLogP0.64
TPSA220.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[[(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
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
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate
CID 87254431
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The IUPAC name of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (CID 70876015) is dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The canonical SMILES for dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-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(CO)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The InChIKey is ZMNJOYRBEIJMAS-YAZBVRDZSA-N. The full InChI is InChI=1S/C14H25N2O15P3/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-8-11-10(18)5-12(29-11)16-6-9(7-17)13(19)15-14(16)20/h6,10-12,17-18H,5,7-8H2,1-4H3,(H,15,19,20)/t10?,11-,12-,33?,34?/m1/s1.
What are the key properties of dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 554.28 g/mol, XLogP of 0.64, 13 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-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 70876015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).