[(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

C14H24N6O7 — CID 10221855

IUPAC[(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
SMILESNC[C@H](O)CC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N6O7/c15-3-6(21)1-2-7(16)14(25)26-4-8-9(22)10(23)13(27-8)20-5-18-12(19-20)11(17)24/h5-10,13,21-23H,1-4,15-16H2,(H2,17,24)/t6-,7+,8-,9-,10-,13-/m1/s1
InChIKeyQSLKDIZGFZLVKL-WOFPRYHQSA-N
MW388.38 g/mol
LogP-4.03
Rot. Bonds9

About [(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

[(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 (PubChem CID 10221855) has the molecular formula C14H24N6O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10221855
Molecular FormulaC14H24N6O7
Molecular Weight388.38 g/mol
Exact Mass388.17
IUPAC Name[(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
SMILESNC[C@H](O)CC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N6O7/c15-3-6(21)1-2-7(16)14(25)26-4-8-9(22)10(23)13(27-8)20-5-18-12(19-20)11(17)24/h5-10,13,21-23H,1-4,15-16H2,(H2,17,24)/t6-,7+,8-,9-,10-,13-/m1/s1
InChIKeyQSLKDIZGFZLVKL-WOFPRYHQSA-N
XLogP-4.03
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.38
LogP ≤ 5-4.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
[(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
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
[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)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC[C@H](O)CC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is QSLKDIZGFZLVKL-WOFPRYHQSA-N. The full InChI is InChI=1S/C14H24N6O7/c15-3-6(21)1-2-7(16)14(25)26-4-8-9(22)10(23)13(27-8)20-5-18-12(19-20)11(17)24/h5-10,13,21-23H,1-4,15-16H2,(H2,17,24)/t6-,7+,8-,9-,10-,13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.38 g/mol, XLogP of -4.03, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10221855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).