[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate

C14H26N3O14P3 — CID 70875944

IUPAC[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CN)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C14H26N3O14P3/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)17-7-9(6-15)13(19)16-14(17)20/h7,10-12,18H,5-6,8,15H2,1-4H3,(H,16,19,20)/t10?,11-,12-,33?,34?/m1/s1
InChIKeyYMULUOVKGDPOCB-YAZBVRDZSA-N
MW553.29 g/mol
LogP0.60
Rot. Bonds13

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

[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate (PubChem CID 70875944) has the molecular formula C14H26N3O14P3 and a molecular weight of 553.29 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
PubChem CID70875944
Molecular FormulaC14H26N3O14P3
Molecular Weight553.29 g/mol
Exact Mass553.06
IUPAC Name[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CN)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C14H26N3O14P3/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)17-7-9(6-15)13(19)16-14(17)20/h7,10-12,18H,5-6,8,15H2,1-4H3,(H,16,19,20)/t10?,11-,12-,33?,34?/m1/s1
InChIKeyYMULUOVKGDPOCB-YAZBVRDZSA-N
XLogP0.60
TPSA226.16 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.29
LogP ≤ 50.60
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

dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 70876015
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
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 [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The IUPAC name of [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate (CID 70875944) is [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate.
What is the SMILES notation for [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The canonical SMILES for [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate is COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(CN)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The InChIKey is YMULUOVKGDPOCB-YAZBVRDZSA-N. The full InChI is InChI=1S/C14H26N3O14P3/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)17-7-9(6-15)13(19)16-14(17)20/h7,10-12,18H,5-6,8,15H2,1-4H3,(H,16,19,20)/t10?,11-,12-,33?,34?/m1/s1.
What are the key properties of [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
[[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate has a molecular weight of 553.29 g/mol, XLogP of 0.60, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[5-(aminomethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate is sourced from PubChem (CID 70875944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).