bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate

C16H28N10O6 — CID 20848874

IUPACbis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN.O.O
InChIInChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2
InChIKeyFXNJPZOEDHBGEY-UHFFFAOYSA-N
MW456.46 g/mol
LogP-4.82
Rot. Bonds1

About bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate

bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate (PubChem CID 20848874) has the molecular formula C16H28N10O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate.

Molecular Properties

Compound Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate
PubChem CID20848874
Molecular FormulaC16H28N10O6
Molecular Weight456.46 g/mol
Exact Mass456.22
IUPAC Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN.O.O
InChIInChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2
InChIKeyFXNJPZOEDHBGEY-UHFFFAOYSA-N
XLogP-4.82
TPSA260.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 5-4.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate?
The IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate (CID 20848874) is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate.
What is the SMILES notation for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate?
The canonical SMILES for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate is Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN.O.O.
What is the InChIKey of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate?
The InChIKey is FXNJPZOEDHBGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2.
What are the key properties of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate?
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate has a molecular weight of 456.46 g/mol, XLogP of -4.82, 1 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;dihydrate is sourced from PubChem (CID 20848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).