(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C16H23N7O3 — CID 174346794

IUPAC(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC=C([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)N1N=CN=C(N)/C1=C(/C)c1ccn(C)n1
InChIInChI=1S/C16H23N7O3/c1-8(10-4-5-22(3)21-10)13-16(17)18-7-19-23(13)9(2)12-15(26)14(25)11(6-24)20-12/h4-5,7,11-12,14-15,20,24-26H,2,6H2,1,3H3,(H2,17,18,19)/b13-8+/t11-,12+,14-,15+/m1/s1
InChIKeyQQRSDBIAEVVTQA-TXRWGXCZSA-N
MW361.41 g/mol
LogP-1.66
Rot. Bonds4

About (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 174346794) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID174346794
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC=C([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)N1N=CN=C(N)/C1=C(/C)c1ccn(C)n1
InChIInChI=1S/C16H23N7O3/c1-8(10-4-5-22(3)21-10)13-16(17)18-7-19-23(13)9(2)12-15(26)14(25)11(6-24)20-12/h4-5,7,11-12,14-15,20,24-26H,2,6H2,1,3H3,(H2,17,18,19)/b13-8+/t11-,12+,14-,15+/m1/s1
InChIKeyQQRSDBIAEVVTQA-TXRWGXCZSA-N
XLogP-1.66
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 174346794) is (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is C=C([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)N1N=CN=C(N)/C1=C(/C)c1ccn(C)n1.
What is the InChIKey of (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is QQRSDBIAEVVTQA-TXRWGXCZSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-8(10-4-5-22(3)21-10)13-16(17)18-7-19-23(13)9(2)12-15(26)14(25)11(6-24)20-12/h4-5,7,11-12,14-15,20,24-26H,2,6H2,1,3H3,(H2,17,18,19)/b13-8+/t11-,12+,14-,15+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 361.41 g/mol, XLogP of -1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[1-[(6E)-5-amino-6-[1-(1-methylpyrazol-3-yl)ethylidene]-1,2,4-triazin-1-yl]ethenyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 174346794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).