1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide

C13H17N4O5PS — CID 137452512

IUPAC1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
SMILESCOP(O)(=S)OC[C@@H]1CC[C@H](n2nnc3c(C(N)=O)cccc32)O1
InChIInChI=1S/C13H17N4O5PS/c1-20-23(19,24)21-7-8-5-6-11(22-8)17-10-4-2-3-9(13(14)18)12(10)15-16-17/h2-4,8,11H,5-7H2,1H3,(H2,14,18)(H,19,24)/t8-,11+,23?/m0/s1
InChIKeyRJHPQAAJHUNBOK-MXVRPEDTSA-N
MW372.34 g/mol
LogP1.09
Rot. Bonds6

About 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide

1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide (PubChem CID 137452512) has the molecular formula C13H17N4O5PS and a molecular weight of 372.34 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
PubChem CID137452512
Molecular FormulaC13H17N4O5PS
Molecular Weight372.34 g/mol
Exact Mass372.07
IUPAC Name1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
SMILESCOP(O)(=S)OC[C@@H]1CC[C@H](n2nnc3c(C(N)=O)cccc32)O1
InChIInChI=1S/C13H17N4O5PS/c1-20-23(19,24)21-7-8-5-6-11(22-8)17-10-4-2-3-9(13(14)18)12(10)15-16-17/h2-4,8,11H,5-7H2,1H3,(H2,14,18)(H,19,24)/t8-,11+,23?/m0/s1
InChIKeyRJHPQAAJHUNBOK-MXVRPEDTSA-N
XLogP1.09
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide?
The IUPAC name of 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide (CID 137452512) is 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide?
The canonical SMILES for 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide is COP(O)(=S)OC[C@@H]1CC[C@H](n2nnc3c(C(N)=O)cccc32)O1.
What is the InChIKey of 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide?
The InChIKey is RJHPQAAJHUNBOK-MXVRPEDTSA-N. The full InChI is InChI=1S/C13H17N4O5PS/c1-20-23(19,24)21-7-8-5-6-11(22-8)17-10-4-2-3-9(13(14)18)12(10)15-16-17/h2-4,8,11H,5-7H2,1H3,(H2,14,18)(H,19,24)/t8-,11+,23?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide?
1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide has a molecular weight of 372.34 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 1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 137452512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).