1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate

C24H28N8O8 — CID 158108776

IUPAC1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate
SMILESCOC(=O)C(CCC(=O)OC(C)O[N+](=O)[O-])CC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C24H28N8O8/c1-13(40-32(36)37)39-19(34)9-6-15(23(35)38-3)10-18(33)14-4-7-17(8-5-14)31(2)12-16-11-27-22-20(28-16)21(25)29-24(26)30-22/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H4,25,26,27,29,30)
InChIKeyJXSZZNVYAZXJGA-UHFFFAOYSA-N
MW556.54 g/mol
LogP1.46
Rot. Bonds13

About 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate

1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate (PubChem CID 158108776) has the molecular formula C24H28N8O8 and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate
PubChem CID158108776
Molecular FormulaC24H28N8O8
Molecular Weight556.54 g/mol
Exact Mass556.20
IUPAC Name1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate
SMILESCOC(=O)C(CCC(=O)OC(C)O[N+](=O)[O-])CC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C24H28N8O8/c1-13(40-32(36)37)39-19(34)9-6-15(23(35)38-3)10-18(33)14-4-7-17(8-5-14)31(2)12-16-11-27-22-20(28-16)21(25)29-24(26)30-22/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H4,25,26,27,29,30)
InChIKeyJXSZZNVYAZXJGA-UHFFFAOYSA-N
XLogP1.46
TPSA228.88 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate?
The IUPAC name of 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate (CID 158108776) is 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate is COC(=O)C(CCC(=O)OC(C)O[N+](=O)[O-])CC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate?
The InChIKey is JXSZZNVYAZXJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O8/c1-13(40-32(36)37)39-19(34)9-6-15(23(35)38-3)10-18(33)14-4-7-17(8-5-14)31(2)12-16-11-27-22-20(28-16)21(25)29-24(26)30-22/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H4,25,26,27,29,30).
What are the key properties of 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate?
1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate has a molecular weight of 556.54 g/mol, XLogP of 1.46, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(1-nitrooxyethyl) 2-[2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-oxoethyl]pentanedioate is sourced from PubChem (CID 158108776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).