[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid

C21H32N5O9P — CID 123229857

IUPAC[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
SMILESCCC(C)(CC1OC(c2cn(Cn3cc(C)nn3)c(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C1(CC)CO1
InChIInChI=1S/C21H32N5O9P/c1-5-20(4,35-36(31,32)21(6-2)10-33-21)7-14-15(27)16(28)17(34-14)13-9-25(19(30)22-18(13)29)11-26-8-12(3)23-24-26/h8-9,14-17,27-28H,5-7,10-11H2,1-4H3,(H,31,32)(H,22,29,30)
InChIKeySSCVVTVKRMZTCN-UHFFFAOYSA-N
MW529.49 g/mol
LogP0.00
Rot. Bonds10

About [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid

[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid (PubChem CID 123229857) has the molecular formula C21H32N5O9P and a molecular weight of 529.49 g/mol. Its IUPAC name is [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
PubChem CID123229857
Molecular FormulaC21H32N5O9P
Molecular Weight529.49 g/mol
Exact Mass529.19
IUPAC Name[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
SMILESCCC(C)(CC1OC(c2cn(Cn3cc(C)nn3)c(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C1(CC)CO1
InChIInChI=1S/C21H32N5O9P/c1-5-20(4,35-36(31,32)21(6-2)10-33-21)7-14-15(27)16(28)17(34-14)13-9-25(19(30)22-18(13)29)11-26-8-12(3)23-24-26/h8-9,14-17,27-28H,5-7,10-11H2,1-4H3,(H,31,32)(H,22,29,30)
InChIKeySSCVVTVKRMZTCN-UHFFFAOYSA-N
XLogP0.00
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 163427621
butan-2-yl-[1-[(2R,4S,5S)-5-[2,4-dioxo-1-[(1-propan-2-yltriazol-4-yl)methyl]pyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxyphosphinic acid
CID 118004851
[1-[5-(5,6-difluoro-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid
CID 123431580
[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544799
[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)-1-[(2R,4S,5R)-5-[5-[(1-ethyltriazol-4-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544706
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
[1-[(2R,4S,5S)-5-(6,7-difluoro-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544960
[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123587373
[1-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544737
[[(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

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?
The IUPAC name of [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid (CID 123229857) is [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid.
What is the SMILES notation for [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?
The canonical SMILES for [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid is CCC(C)(CC1OC(c2cn(Cn3cc(C)nn3)c(=O)[nH]c2=O)C(O)C1O)OP(=O)(O)C1(CC)CO1.
What is the InChIKey of [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?
The InChIKey is SSCVVTVKRMZTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N5O9P/c1-5-20(4,35-36(31,32)21(6-2)10-33-21)7-14-15(27)16(28)17(34-14)13-9-25(19(30)22-18(13)29)11-26-8-12(3)23-24-26/h8-9,14-17,27-28H,5-7,10-11H2,1-4H3,(H,31,32)(H,22,29,30).
What are the key properties of [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid?
[1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid has a molecular weight of 529.49 g/mol, XLogP of 0.00, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-dihydroxy-5-[1-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-ethyloxiran-2-yl)phosphinic acid is sourced from PubChem (CID 123229857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).