[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H20N5O15P3 — CID 122543263

IUPAC[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn(Cc2[nH]c(=O)[nH]c(=O)c2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C13H20N5O15P3/c1-5-2-18(17-16-5)3-6-8(12(21)15-13(22)14-6)11-10(20)9(19)7(31-11)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2,7,9-11,19-20H,3-4H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,14,15,21,22)/t7-,9?,10+,11+/m1/s1
InChIKeyKUQHHYITAPHYJE-FFFOGLNVSA-N
MW579.25 g/mol
LogP-2.48
Rot. Bonds10

About [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543263) has the molecular formula C13H20N5O15P3 and a molecular weight of 579.25 g/mol. Its IUPAC name is [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543263
Molecular FormulaC13H20N5O15P3
Molecular Weight579.25 g/mol
Exact Mass579.02
IUPAC Name[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn(Cc2[nH]c(=O)[nH]c(=O)c2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)nn1
InChIInChI=1S/C13H20N5O15P3/c1-5-2-18(17-16-5)3-6-8(12(21)15-13(22)14-6)11-10(20)9(19)7(31-11)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2,7,9-11,19-20H,3-4H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,14,15,21,22)/t7-,9?,10+,11+/m1/s1
InChIKeyKUQHHYITAPHYJE-FFFOGLNVSA-N
XLogP-2.48
TPSA305.94 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.25
LogP ≤ 5-2.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543245
[[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172685038
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(4-propan-2-yltriazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
CID 144823675
[[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172774977
[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112588
[[(2R,4S,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118149095
[[(2R,3R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230984
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543460
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 150109270
[1-[(2R,4S,5S)-5-[2,4-dioxo-6-[(4-phenyltriazol-1-yl)methyl]-1H-pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-pentan-3-ylphosphinic acid
CID 118004865
[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112583

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543263) is [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn(Cc2[nH]c(=O)[nH]c(=O)c2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)nn1.
What is the InChIKey of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KUQHHYITAPHYJE-FFFOGLNVSA-N. The full InChI is InChI=1S/C13H20N5O15P3/c1-5-2-18(17-16-5)3-6-8(12(21)15-13(22)14-6)11-10(20)9(19)7(31-11)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2,7,9-11,19-20H,3-4H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,14,15,21,22)/t7-,9?,10+,11+/m1/s1.
What are the key properties of [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 579.25 g/mol, XLogP of -2.48, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5S)-3,4-dihydroxy-5-[6-[(4-methyltriazol-1-yl)methyl]-2,4-dioxo-1H-pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).