10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C19H25N5O4 — CID 91111076

IUPAC10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)CCCC(O)O)c2cc1C
InChIInChI=1S/C19H25N5O4/c1-11-9-13-14(10-12(11)2)24(8-7-23(3)6-4-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h9-10,15,25-26H,4-8H2,1-3H3,(H,22,27,28)
InChIKeyHCJCYRHEJQLYQS-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.22
Rot. Bonds7

About 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 91111076) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID91111076
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)CCCC(O)O)c2cc1C
InChIInChI=1S/C19H25N5O4/c1-11-9-13-14(10-12(11)2)24(8-7-23(3)6-4-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h9-10,15,25-26H,4-8H2,1-3H3,(H,22,27,28)
InChIKeyHCJCYRHEJQLYQS-UHFFFAOYSA-N
XLogP0.22
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 91111076) is 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)CCCC(O)O)c2cc1C.
What is the InChIKey of 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is HCJCYRHEJQLYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-11-9-13-14(10-12(11)2)24(8-7-23(3)6-4-5-15(25)26)17-16(20-13)18(27)22-19(28)21-17/h9-10,15,25-26H,4-8H2,1-3H3,(H,22,27,28).
What are the key properties of 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 387.44 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91111076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).