dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

C15H27N2O14P3S — CID 59414832

IUPACdimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CCS)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C15H27N2O14P3S/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-9-12-11(18)7-13(29-12)17-8-10(5-6-35)14(19)16-15(17)20/h8,11-13,18,35H,5-7,9H2,1-4H3,(H,16,19,20)/t11?,12-,13-,33?,34?/m1/s1
InChIKeyYTBGXSASBRSHCR-QTGJVTHISA-N
MW584.37 g/mol
LogP1.62
Rot. Bonds14

About dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (PubChem CID 59414832) has the molecular formula C15H27N2O14P3S and a molecular weight of 584.37 g/mol. Its IUPAC name is dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

Compound Namedimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
PubChem CID59414832
Molecular FormulaC15H27N2O14P3S
Molecular Weight584.37 g/mol
Exact Mass584.04
IUPAC Namedimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CCS)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C15H27N2O14P3S/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-9-12-11(18)7-13(29-12)17-8-10(5-6-35)14(19)16-15(17)20/h8,11-13,18,35H,5-7,9H2,1-4H3,(H,16,19,20)/t11?,12-,13-,33?,34?/m1/s1
InChIKeyYTBGXSASBRSHCR-QTGJVTHISA-N
XLogP1.62
TPSA200.14 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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)-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
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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The IUPAC name of dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (CID 59414832) is dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.
What is the SMILES notation for dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The canonical SMILES for dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CCS)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
The InChIKey is YTBGXSASBRSHCR-QTGJVTHISA-N. The full InChI is InChI=1S/C15H27N2O14P3S/c1-24-32(21,25-2)30-34(23,27-4)31-33(22,26-3)28-9-12-11(18)7-13(29-12)17-8-10(5-6-35)14(19)16-15(17)20/h8,11-13,18,35H,5-7,9H2,1-4H3,(H,16,19,20)/t11?,12-,13-,33?,34?/m1/s1.
What are the key properties of dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?
dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 584.37 g/mol, XLogP of 1.62, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl [[(2R,5R)-5-[2,4-dioxo-5-(2-sulfanylethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 59414832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).