1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide

C11H19N5O5 — CID 58143695

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
SMILESCOCC/N=C(\N)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1
InChIInChI=1S/C11H19N5O5/c1-20-3-2-13-9(12)10-14-5-16(15-10)11-8(19)7(18)6(4-17)21-11/h5-8,11,17-19H,2-4H2,1H3,(H2,12,13)/t6-,7?,8+,11-/m1/s1
InChIKeyMWDBKAKLLIZFSC-CSDHVOIESA-N
MW301.30 g/mol
LogP-2.76
Rot. Bonds6

About 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide (PubChem CID 58143695) has the molecular formula C11H19N5O5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
PubChem CID58143695
Molecular FormulaC11H19N5O5
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
SMILESCOCC/N=C(\N)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1
InChIInChI=1S/C11H19N5O5/c1-20-3-2-13-9(12)10-14-5-16(15-10)11-8(19)7(18)6(4-17)21-11/h5-8,11,17-19H,2-4H2,1H3,(H2,12,13)/t6-,7?,8+,11-/m1/s1
InChIKeyMWDBKAKLLIZFSC-CSDHVOIESA-N
XLogP-2.76
TPSA148.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide (CID 58143695) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide is COCC/N=C(\N)c1ncn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)n1.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide?
The InChIKey is MWDBKAKLLIZFSC-CSDHVOIESA-N. The full InChI is InChI=1S/C11H19N5O5/c1-20-3-2-13-9(12)10-14-5-16(15-10)11-8(19)7(18)6(4-17)21-11/h5-8,11,17-19H,2-4H2,1H3,(H2,12,13)/t6-,7?,8+,11-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide has a molecular weight of 301.30 g/mol, XLogP of -2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 58143695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).