[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid

C17H18N5O8P — CID 118706912

IUPAC[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid
SMILESO=C(c1ccccc1)n1c(=O)ccn(Cc2cn(C[C@H](O)[C@@H](O)P(=O)(O)O)nn2)c1=O
InChIInChI=1S/C17H18N5O8P/c23-13(16(26)31(28,29)30)10-21-9-12(18-19-21)8-20-7-6-14(24)22(17(20)27)15(25)11-4-2-1-3-5-11/h1-7,9,13,16,23,26H,8,10H2,(H2,28,29,30)/t13-,16-/m0/s1
InChIKeyIYPJTYSUWVPRPA-BBRMVZONSA-N
MW451.33 g/mol
LogP-1.80
Rot. Bonds7

About [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid

[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid (PubChem CID 118706912) has the molecular formula C17H18N5O8P and a molecular weight of 451.33 g/mol. Its IUPAC name is [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid
PubChem CID118706912
Molecular FormulaC17H18N5O8P
Molecular Weight451.33 g/mol
Exact Mass451.09
IUPAC Name[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid
SMILESO=C(c1ccccc1)n1c(=O)ccn(Cc2cn(C[C@H](O)[C@@H](O)P(=O)(O)O)nn2)c1=O
InChIInChI=1S/C17H18N5O8P/c23-13(16(26)31(28,29)30)10-21-9-12(18-19-21)8-20-7-6-14(24)22(17(20)27)15(25)11-4-2-1-3-5-11/h1-7,9,13,16,23,26H,8,10H2,(H2,28,29,30)/t13-,16-/m0/s1
InChIKeyIYPJTYSUWVPRPA-BBRMVZONSA-N
XLogP-1.80
TPSA189.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid?
The IUPAC name of [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid (CID 118706912) is [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid is O=C(c1ccccc1)n1c(=O)ccn(Cc2cn(C[C@H](O)[C@@H](O)P(=O)(O)O)nn2)c1=O.
What is the InChIKey of [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid?
The InChIKey is IYPJTYSUWVPRPA-BBRMVZONSA-N. The full InChI is InChI=1S/C17H18N5O8P/c23-13(16(26)31(28,29)30)10-21-9-12(18-19-21)8-20-7-6-14(24)22(17(20)27)15(25)11-4-2-1-3-5-11/h1-7,9,13,16,23,26H,8,10H2,(H2,28,29,30)/t13-,16-/m0/s1.
What are the key properties of [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid?
[(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid has a molecular weight of 451.33 g/mol, XLogP of -1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-[4-[(3-benzoyl-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]-1,2-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 118706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).