2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid

C20H23N7O6 — CID 174695780

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid
SMILESC=C(CC(NC(=O)C1C=CC(NCc2cnc3nc(N)[nH]c(=O)c3n2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C20H23N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2,4,8,10-11,13,22H,1,3,5-7H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)
InChIKeySOCUNBZFSFGBRU-UHFFFAOYSA-N
MW457.45 g/mol
LogP-0.68
Rot. Bonds9

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid (PubChem CID 174695780) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid
PubChem CID174695780
Molecular FormulaC20H23N7O6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid
SMILESC=C(CC(NC(=O)C1C=CC(NCc2cnc3nc(N)[nH]c(=O)c3n2)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C20H23N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2,4,8,10-11,13,22H,1,3,5-7H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)
InChIKeySOCUNBZFSFGBRU-UHFFFAOYSA-N
XLogP-0.68
TPSA213.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid (CID 174695780) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid is C=C(CC(NC(=O)C1C=CC(NCc2cnc3nc(N)[nH]c(=O)c3n2)CC1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid?
The InChIKey is SOCUNBZFSFGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2,4,8,10-11,13,22H,1,3,5-7H2,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid has a molecular weight of 457.45 g/mol, XLogP of -0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohex-2-ene-1-carbonyl]amino]-4-methylidenepentanedioic acid is sourced from PubChem (CID 174695780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).