[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate

C16H19N5O6 — CID 11603260

IUPAC[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
SMILESNC(=O)c1ncn([C@H]2O[C@@H](COC(=O)[C@@H](N)c3ccccc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C16H19N5O6/c17-10(8-4-2-1-3-5-8)16(25)26-6-9-11(22)12(23)15(27-9)21-7-19-14(20-21)13(18)24/h1-5,7,9-12,15,22-23H,6,17H2,(H2,18,24)/t9-,10-,11-,12-,15-/m0/s1
InChIKeyBBLBSXYFOBZRFK-VSBZFQJLSA-N
MW377.36 g/mol
LogP-1.76
Rot. Bonds6

About [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate

[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate (PubChem CID 11603260) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
PubChem CID11603260
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Name[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
SMILESNC(=O)c1ncn([C@H]2O[C@@H](COC(=O)[C@@H](N)c3ccccc3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C16H19N5O6/c17-10(8-4-2-1-3-5-8)16(25)26-6-9-11(22)12(23)15(27-9)21-7-19-14(20-21)13(18)24/h1-5,7,9-12,15,22-23H,6,17H2,(H2,18,24)/t9-,10-,11-,12-,15-/m0/s1
InChIKeyBBLBSXYFOBZRFK-VSBZFQJLSA-N
XLogP-1.76
TPSA175.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,5R)-2,6-diamino-5-hydroxyhexanoate
CID 10221855
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10202960
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
[(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
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate?
The IUPAC name of [(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) is [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate?
The canonical SMILES for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate is NC(=O)c1ncn([C@H]2O[C@@H](COC(=O)[C@@H](N)c3ccccc3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate?
The InChIKey is BBLBSXYFOBZRFK-VSBZFQJLSA-N. The full InChI is InChI=1S/C16H19N5O6/c17-10(8-4-2-1-3-5-8)16(25)26-6-9-11(22)12(23)15(27-9)21-7-19-14(20-21)13(18)24/h1-5,7,9-12,15,22-23H,6,17H2,(H2,18,24)/t9-,10-,11-,12-,15-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate?
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate has a molecular weight of 377.36 g/mol, XLogP of -1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 11603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).