6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H26ClN7O7 — CID 171115213

IUPAC6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1NC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H26ClN7O7/c19-12-14(26-5-3-1-2-4-6-26)23-13(7(22-12)15(30)25-18(20)21)24-16-10(29)8(27)9(28)11(33-16)17(31)32/h8-11,16,27-29H,1-6H2,(H,23,24)(H,31,32)(H4,20,21,25,30)
InChIKeyALQHZVIRFBYSRM-UHFFFAOYSA-N
MW487.90 g/mol
LogP-1.77
Rot. Bonds5

About 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115213) has the molecular formula C18H26ClN7O7 and a molecular weight of 487.90 g/mol. Its IUPAC name is 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115213
Molecular FormulaC18H26ClN7O7
Molecular Weight487.90 g/mol
Exact Mass487.16
IUPAC Name6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1NC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H26ClN7O7/c19-12-14(26-5-3-1-2-4-6-26)23-13(7(22-12)15(30)25-18(20)21)24-16-10(29)8(27)9(28)11(33-16)17(31)32/h8-11,16,27-29H,1-6H2,(H,23,24)(H,31,32)(H4,20,21,25,30)
InChIKeyALQHZVIRFBYSRM-UHFFFAOYSA-N
XLogP-1.77
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 5-1.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115213) is 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1NC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ALQHZVIRFBYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O7/c19-12-14(26-5-3-1-2-4-6-26)23-13(7(22-12)15(30)25-18(20)21)24-16-10(29)8(27)9(28)11(33-16)17(31)32/h8-11,16,27-29H,1-6H2,(H,23,24)(H,31,32)(H4,20,21,25,30).
What are the key properties of 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 487.90 g/mol, XLogP of -1.77, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(azepan-1-yl)-5-chloro-3-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).