9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

C24H30N6O8 — CID 72808487

About 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (PubChem CID 72808487) has the molecular formula C24H30N6O8 and a molecular weight of 530.54 g/mol. Its IUPAC name is 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
• PubChem CID: 72808487
• Molecular Formula: C24H30N6O8
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.21
• IUPAC Name: 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
• SMILES: NC(N)=NCC(O)C(O)C1NC(=O)C(N)Cc2ccc(O)c(c2)Oc2ccc(cc2)CC(C(=O)O)NC1=O
• InChI: InChI=1S/C24H30N6O8/c25-14-7-12-3-6-16(31)18(9-12)38-13-4-1-11(2-5-13)8-15(23(36)37)29-22(35)19(30-21(14)34)20(33)17(32)10-28-24(26)27/h1-6,9,14-15,17,19-20,31-33H,7-8,10,25H2,(H,29,35)(H,30,34)(H,36,37)(H4,26,27,28)
• InChIKey: WGXANKDMVJQLAR-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 255.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The IUPAC name of 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (CID 72808487) is 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

What is the SMILES notation for 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The canonical SMILES for 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is NC(N)=NCC(O)C(O)C1NC(=O)C(N)Cc2ccc(O)c(c2)Oc2ccc(cc2)CC(C(=O)O)NC1=O.

What is the InChIKey of 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

The InChIKey is WGXANKDMVJQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O8/c25-14-7-12-3-6-16(31)18(9-12)38-13-4-1-11(2-5-13)8-15(23(36)37)29-22(35)19(30-21(14)34)20(33)17(32)10-28-24(26)27/h1-6,9,14-15,17,19-20,31-33H,7-8,10,25H2,(H,29,35)(H,30,34)(H,36,37)(H4,26,27,28).

What are the key properties of 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?

9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid has a molecular weight of 530.54 g/mol, XLogP of -2.34, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is sourced from PubChem (CID 72808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).