4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide

C25H42N6O5 — CID 136645130

IUPAC4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
SMILESCCCCOC[C@H]1O[C@@H](c2cc(C(N)=NO)c3c(N)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H42N6O5/c1-5-8-11-33-15-19-22(34-12-9-6-2)25(4,35-13-10-7-3)21(36-19)18-14-17(23(26)30-32)20-24(27)28-16-29-31(18)20/h14,16,19,21-22,32H,5-13,15H2,1-4H3,(H2,26,30)(H2,27,28,29)/t19-,21+,22-,25+/m1/s1
InChIKeyRVMJYANMOLXROA-IIOACPQZSA-N
MW506.65 g/mol
LogP3.42
Rot. Bonds15

About 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide

4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide (PubChem CID 136645130) has the molecular formula C25H42N6O5 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
PubChem CID136645130
Molecular FormulaC25H42N6O5
Molecular Weight506.65 g/mol
Exact Mass506.32
IUPAC Name4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
SMILESCCCCOC[C@H]1O[C@@H](c2cc(C(N)=NO)c3c(N)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H42N6O5/c1-5-8-11-33-15-19-22(34-12-9-6-2)25(4,35-13-10-7-3)21(36-19)18-14-17(23(26)30-32)20-24(27)28-16-29-31(18)20/h14,16,19,21-22,32H,5-13,15H2,1-4H3,(H2,26,30)(H2,27,28,29)/t19-,21+,22-,25+/m1/s1
InChIKeyRVMJYANMOLXROA-IIOACPQZSA-N
XLogP3.42
TPSA151.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The IUPAC name of 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide (CID 136645130) is 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide.
What is the SMILES notation for 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The canonical SMILES for 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide is CCCCOC[C@H]1O[C@@H](c2cc(C(N)=NO)c3c(N)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
The InChIKey is RVMJYANMOLXROA-IIOACPQZSA-N. The full InChI is InChI=1S/C25H42N6O5/c1-5-8-11-33-15-19-22(34-12-9-6-2)25(4,35-13-10-7-3)21(36-19)18-14-17(23(26)30-32)20-24(27)28-16-29-31(18)20/h14,16,19,21-22,32H,5-13,15H2,1-4H3,(H2,26,30)(H2,27,28,29)/t19-,21+,22-,25+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide?
4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide has a molecular weight of 506.65 g/mol, XLogP of 3.42, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide is sourced from PubChem (CID 136645130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).