4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

C21H19N9O5 — CID 22102794

IUPAC4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)CN3)c1
InChIInChI=1S/C21H19N9O5/c22-16(23)9-4-5-12(19(32)33)13(6-9)35-18-15-17(26-8-14(31)28-15)29-21(30-18)34-11-3-1-2-10(7-11)27-20(24)25/h1-7H,8H2,(H3,22,23)(H,28,31)(H,32,33)(H4,24,25,27)(H,26,29,30)
InChIKeyBYXHDWXEJSYHQE-UHFFFAOYSA-N
MW477.44 g/mol
LogP1.31
Rot. Bonds7

About 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid

4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (PubChem CID 22102794) has the molecular formula C21H19N9O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
PubChem CID22102794
Molecular FormulaC21H19N9O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)CN3)c1
InChIInChI=1S/C21H19N9O5/c22-16(23)9-4-5-12(19(32)33)13(6-9)35-18-15-17(26-8-14(31)28-15)29-21(30-18)34-11-3-1-2-10(7-11)27-20(24)25/h1-7H,8H2,(H3,22,23)(H,28,31)(H,32,33)(H4,24,25,27)(H,26,29,30)
InChIKeyBYXHDWXEJSYHQE-UHFFFAOYSA-N
XLogP1.31
TPSA236.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 51.31
H-Bond Donors ≤ 57
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 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?
The IUPAC name of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid (CID 22102794) is 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid.
What is the SMILES notation for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?
The canonical SMILES for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is [H]/N=C(\N)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(N=C(N)N)c3)nc3c2NC(=O)CN3)c1.
What is the InChIKey of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?
The InChIKey is BYXHDWXEJSYHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O5/c22-16(23)9-4-5-12(19(32)33)13(6-9)35-18-15-17(26-8-14(31)28-15)29-21(30-18)34-11-3-1-2-10(7-11)27-20(24)25/h1-7H,8H2,(H3,22,23)(H,28,31)(H,32,33)(H4,24,25,27)(H,26,29,30).
What are the key properties of 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid?
4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid has a molecular weight of 477.44 g/mol, XLogP of 1.31, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid is sourced from PubChem (CID 22102794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).