[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid

C12H14N5O6P — CID 154990316

IUPAC[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid
SMILESNC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)N=O)O1
InChIInChI=1S/C12H14N5O6P/c13-12(18)8-2-1-3-9-11(8)14-15-17(9)10-5-4-7(23-10)6-22-24(20,21)16-19/h1-3,7,10H,4-6H2,(H2,13,18)(H,20,21)/t7-,10+/m0/s1
InChIKeyPDPRDBZBFTUPOM-OIBJUYFYSA-N
MW355.25 g/mol
LogP1.09
Rot. Bonds6

About [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid

[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid (PubChem CID 154990316) has the molecular formula C12H14N5O6P and a molecular weight of 355.25 g/mol. Its IUPAC name is [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid.

Molecular Properties

Compound Name[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid
PubChem CID154990316
Molecular FormulaC12H14N5O6P
Molecular Weight355.25 g/mol
Exact Mass355.07
IUPAC Name[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid
SMILESNC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)N=O)O1
InChIInChI=1S/C12H14N5O6P/c13-12(18)8-2-1-3-9-11(8)14-15-17(9)10-5-4-7(23-10)6-22-24(20,21)16-19/h1-3,7,10H,4-6H2,(H2,13,18)(H,20,21)/t7-,10+/m0/s1
InChIKeyPDPRDBZBFTUPOM-OIBJUYFYSA-N
XLogP1.09
TPSA158.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
CID 137452512
dihydroxy-sulfanylidene-[[(2S,5R)-5-[4-(trifluoromethyl)benzotriazol-1-yl]oxolan-2-yl]methoxy]-λ5-phosphane
CID 154990448
1-(oxan-2-yl)-4-[[(2S)-oxiran-2-yl]methoxy]benzotriazole
CID 88666159
1-hydroxybenzotriazole-4-carboxamide
CID 175835920
[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 146511040
[[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496732
[[(2S,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496795
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
2-amino-1-(1-cyclopropylbenzotriazol-4-yl)ethanol
CID 83888150
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
1-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 83028566
[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
CID 162466753

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The IUPAC name of [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid (CID 154990316) is [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid.
What is the SMILES notation for [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The canonical SMILES for [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid is NC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)N=O)O1.
What is the InChIKey of [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The InChIKey is PDPRDBZBFTUPOM-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H14N5O6P/c13-12(18)8-2-1-3-9-11(8)14-15-17(9)10-5-4-7(23-10)6-22-24(20,21)16-19/h1-3,7,10H,4-6H2,(H2,13,18)(H,20,21)/t7-,10+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid?
[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid has a molecular weight of 355.25 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid is sourced from PubChem (CID 154990316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).