(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide

C16H21N7O3 — CID 137167181

IUPAC(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide
SMILESCC=C(/C=C\C(C)=N\CC1CNc2nc(N)[nH]c(=O)c2N1C=O)C(N)=O
InChIInChI=1S/C16H21N7O3/c1-3-10(13(17)25)5-4-9(2)19-6-11-7-20-14-12(23(11)8-24)15(26)22-16(18)21-14/h3-5,8,11H,6-7H2,1-2H3,(H2,17,25)(H4,18,20,21,22,26)/b5-4-,10-3?,19-9+
InChIKeyHFVYDMOBVFOTLE-MBFAKWPKSA-N
MW359.39 g/mol
LogP-0.44
Rot. Bonds6

About (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide

(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide (PubChem CID 137167181) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide.

Molecular Properties

Compound Name(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide
PubChem CID137167181
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide
SMILESCC=C(/C=C\C(C)=N\CC1CNc2nc(N)[nH]c(=O)c2N1C=O)C(N)=O
InChIInChI=1S/C16H21N7O3/c1-3-10(13(17)25)5-4-9(2)19-6-11-7-20-14-12(23(11)8-24)15(26)22-16(18)21-14/h3-5,8,11H,6-7H2,1-2H3,(H2,17,25)(H4,18,20,21,22,26)/b5-4-,10-3?,19-9+
InChIKeyHFVYDMOBVFOTLE-MBFAKWPKSA-N
XLogP-0.44
TPSA159.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide?
The IUPAC name of (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide (CID 137167181) is (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide.
What is the SMILES notation for (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide?
The canonical SMILES for (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide is CC=C(/C=C\C(C)=N\CC1CNc2nc(N)[nH]c(=O)c2N1C=O)C(N)=O.
What is the InChIKey of (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide?
The InChIKey is HFVYDMOBVFOTLE-MBFAKWPKSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-3-10(13(17)25)5-4-9(2)19-6-11-7-20-14-12(23(11)8-24)15(26)22-16(18)21-14/h3-5,8,11H,6-7H2,1-2H3,(H2,17,25)(H4,18,20,21,22,26)/b5-4-,10-3?,19-9+.
What are the key properties of (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide?
(Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide has a molecular weight of 359.39 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylimino]-2-ethylidenehex-3-enamide is sourced from PubChem (CID 137167181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).