8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane

C30H32Cl2N10O5 — CID 157246364

IUPAC8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane
SMILESC1CO1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N(CCCl)CCCl
InChIInChI=1S/C16H17Cl2N5O2.C12H11N5O2.C2H4O/c1-9-7-10-12(8-11(9)23(5-3-17)6-4-18)22(2)14-13(19-10)15(24)21-16(25)20-14;1-5-3-7-8(4-6(5)13)17(2)10-9(14-7)11(18)16-12(19)15-10;1-2-3-1/h7-8H,3-6H2,1-2H3,(H,21,24,25);3-4H,13H2,1-2H3,(H,16,18,19);1-2H2
InChIKeyAVUWUFAOHBXQQA-UHFFFAOYSA-N
MW683.56 g/mol
LogP1.74
Rot. Bonds5

About 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane

8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane (PubChem CID 157246364) has the molecular formula C30H32Cl2N10O5 and a molecular weight of 683.56 g/mol. Its IUPAC name is 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane.

Molecular Properties

Compound Name8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane
PubChem CID157246364
Molecular FormulaC30H32Cl2N10O5
Molecular Weight683.56 g/mol
Exact Mass682.19
IUPAC Name8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane
SMILESC1CO1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N(CCCl)CCCl
InChIInChI=1S/C16H17Cl2N5O2.C12H11N5O2.C2H4O/c1-9-7-10-12(8-11(9)23(5-3-17)6-4-18)22(2)14-13(19-10)15(24)21-16(25)20-14;1-5-3-7-8(4-6(5)13)17(2)10-9(14-7)11(18)16-12(19)15-10;1-2-3-1/h7-8H,3-6H2,1-2H3,(H,21,24,25);3-4H,13H2,1-2H3,(H,16,18,19);1-2H2
InChIKeyAVUWUFAOHBXQQA-UHFFFAOYSA-N
XLogP1.74
TPSA203.07 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane?
The IUPAC name of 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane (CID 157246364) is 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane.
What is the SMILES notation for 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane?
The canonical SMILES for 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane is C1CO1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1N(CCCl)CCCl.
What is the InChIKey of 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane?
The InChIKey is AVUWUFAOHBXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2.C12H11N5O2.C2H4O/c1-9-7-10-12(8-11(9)23(5-3-17)6-4-18)22(2)14-13(19-10)15(24)21-16(25)20-14;1-5-3-7-8(4-6(5)13)17(2)10-9(14-7)11(18)16-12(19)15-10;1-2-3-1/h7-8H,3-6H2,1-2H3,(H,21,24,25);3-4H,13H2,1-2H3,(H,16,18,19);1-2H2.
What are the key properties of 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane?
8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane has a molecular weight of 683.56 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane is sourced from PubChem (CID 157246364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).