N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide

C13H18N6O4 — CID 10663607

IUPACN'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(=O)n2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C13H18N6O4/c1-17(2)7-14-11-15-12-18(3-4-19(12)13(22)16-11)10-5-8(21)9(6-20)23-10/h3-4,7-10,20-21H,5-6H2,1-2H3/b14-7+/t8-,9+,10+/m0/s1
InChIKeyPUKKVFDIYOGUJB-VCOAAVBPSA-N
MW322.33 g/mol
LogP-1.25
Rot. Bonds4

About N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide

N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 10663607) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID10663607
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC NameN'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(=O)n2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C13H18N6O4/c1-17(2)7-14-11-15-12-18(3-4-19(12)13(22)16-11)10-5-8(21)9(6-20)23-10/h3-4,7-10,20-21H,5-6H2,1-2H3/b14-7+/t8-,9+,10+/m0/s1
InChIKeyPUKKVFDIYOGUJB-VCOAAVBPSA-N
XLogP-1.25
TPSA117.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide (CID 10663607) is N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(=O)n2ccn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1.
What is the InChIKey of N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is PUKKVFDIYOGUJB-VCOAAVBPSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-17(2)7-14-11-15-12-18(3-4-19(12)13(22)16-11)10-5-8(21)9(6-20)23-10/h3-4,7-10,20-21H,5-6H2,1-2H3/b14-7+/t8-,9+,10+/m0/s1.
What are the key properties of N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide?
N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 322.33 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 10663607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).