benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate

C16H18N4O7 — CID 59034330

IUPACbenzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
SMILESNC(=O)c1ncn(C2OC(COC(=O)OCc3ccccc3)[C@@H](O)C2O)n1
InChIInChI=1S/C16H18N4O7/c17-13(23)14-18-8-20(19-14)15-12(22)11(21)10(27-15)7-26-16(24)25-6-9-4-2-1-3-5-9/h1-5,8,10-12,15,21-22H,6-7H2,(H2,17,23)/t10?,11-,12?,15?/m1/s1
InChIKeyZNJKFGRSZFXEJO-YALAQBRZSA-N
MW378.34 g/mol
LogP-0.65
Rot. Bonds6

About benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate

benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate (PubChem CID 59034330) has the molecular formula C16H18N4O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
PubChem CID59034330
Molecular FormulaC16H18N4O7
Molecular Weight378.34 g/mol
Exact Mass378.12
IUPAC Namebenzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
SMILESNC(=O)c1ncn(C2OC(COC(=O)OCc3ccccc3)[C@@H](O)C2O)n1
InChIInChI=1S/C16H18N4O7/c17-13(23)14-18-8-20(19-14)15-12(22)11(21)10(27-15)7-26-16(24)25-6-9-4-2-1-3-5-9/h1-5,8,10-12,15,21-22H,6-7H2,(H2,17,23)/t10?,11-,12?,15?/m1/s1
InChIKeyZNJKFGRSZFXEJO-YALAQBRZSA-N
XLogP-0.65
TPSA159.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
benzyl [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl carbonate
CID 163673900
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
[(2S)-1-[[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxopropan-2-yl]azanium;[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(phenylmethoxycarbonylamino)propanoate;4-methylbenzenesulfonate
CID 158312704
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982

Frequently Asked Questions

What is the IUPAC name of benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate?
The IUPAC name of benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate (CID 59034330) is benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate is NC(=O)c1ncn(C2OC(COC(=O)OCc3ccccc3)[C@@H](O)C2O)n1.
What is the InChIKey of benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate?
The InChIKey is ZNJKFGRSZFXEJO-YALAQBRZSA-N. The full InChI is InChI=1S/C16H18N4O7/c17-13(23)14-18-8-20(19-14)15-12(22)11(21)10(27-15)7-26-16(24)25-6-9-4-2-1-3-5-9/h1-5,8,10-12,15,21-22H,6-7H2,(H2,17,23)/t10?,11-,12?,15?/m1/s1.
What are the key properties of benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate?
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate has a molecular weight of 378.34 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate is sourced from PubChem (CID 59034330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).