1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

C11H16N6O3 — CID 11778398

IUPAC1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NC[C@H]1O[C@@H](c2cnc[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N6O3/c1-13-11(16-4-12)15-3-7-8(18)9(19)10(20-7)6-2-14-5-17-6/h2,5,7-10,18-19H,3H2,1H3,(H,14,17)(H2,13,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyHSHJWYHBBXCDHU-KYXWUPHJSA-N
MW280.29 g/mol
LogP-1.78
Rot. Bonds3

About 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (PubChem CID 11778398) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
PubChem CID11778398
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NC[C@H]1O[C@@H](c2cnc[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N6O3/c1-13-11(16-4-12)15-3-7-8(18)9(19)10(20-7)6-2-14-5-17-6/h2,5,7-10,18-19H,3H2,1H3,(H,14,17)(H2,13,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyHSHJWYHBBXCDHU-KYXWUPHJSA-N
XLogP-1.78
TPSA138.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (CID 11778398) is 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is C/N=C(\NC#N)NC[C@H]1O[C@@H](c2cnc[nH]2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The InChIKey is HSHJWYHBBXCDHU-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-13-11(16-4-12)15-3-7-8(18)9(19)10(20-7)6-2-14-5-17-6/h2,5,7-10,18-19H,3H2,1H3,(H,14,17)(H2,13,15,16)/t7-,8-,9-,10+/m1/s1.
What are the key properties of 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine has a molecular weight of 280.29 g/mol, XLogP of -1.78, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 11778398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).