1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate

C21H25N7O11 — CID 159157462

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
SMILESC#Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O6.C10H12N4O5/c1-3-5-7(11(18)19-2)12-13-14(5)10-9(17)8(16)6(4-15)20-10;1-2-4-6(9(11)18)12-13-14(4)10-8(17)7(16)5(3-15)19-10/h1,6,8-10,15-17H,4H2,2H3;1,5,7-8,10,15-17H,3H2,(H2,11,18)/t6-,8-,9-,10-;5-,7-,8-,10-/m11/s1
InChIKeyKKBMKROEQMBNHD-USXSVGJYSA-N
MW551.47 g/mol
LogP-5.37
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate (PubChem CID 159157462) has the molecular formula C21H25N7O11 and a molecular weight of 551.47 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
PubChem CID159157462
Molecular FormulaC21H25N7O11
Molecular Weight551.47 g/mol
Exact Mass551.16
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
SMILESC#Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O6.C10H12N4O5/c1-3-5-7(11(18)19-2)12-13-14(5)10-9(17)8(16)6(4-15)20-10;1-2-4-6(9(11)18)12-13-14(4)10-8(17)7(16)5(3-15)19-10/h1,6,8-10,15-17H,4H2,2H3;1,5,7-8,10,15-17H,3H2,(H2,11,18)/t6-,8-,9-,10-;5-,7-,8-,10-/m11/s1
InChIKeyKKBMKROEQMBNHD-USXSVGJYSA-N
XLogP-5.37
TPSA270.65 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 5-5.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate with MolForge

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
dimethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrazole-3,5-dicarboxylate
CID 54725842
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(furan-2-carbonyl)triazole-4-carboxamide
CID 123600049
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide
CID 87895473
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate (CID 159157462) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate is C#Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate?
The InChIKey is KKBMKROEQMBNHD-USXSVGJYSA-N. The full InChI is InChI=1S/C11H13N3O6.C10H12N4O5/c1-3-5-7(11(18)19-2)12-13-14(5)10-9(17)8(16)6(4-15)20-10;1-2-4-6(9(11)18)12-13-14(4)10-8(17)7(16)5(3-15)19-10/h1,6,8-10,15-17H,4H2,2H3;1,5,7-8,10,15-17H,3H2,(H2,11,18)/t6-,8-,9-,10-;5-,7-,8-,10-/m11/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate has a molecular weight of 551.47 g/mol, XLogP of -5.37, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate is sourced from PubChem (CID 159157462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).