3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate

C15H20N4O8 — CID 139199479

IUPAC3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate
SMILESCOc1cc(C(=O)O)ccc1O.Cn1cnc2c1c(=O)[nH]c(=O)n2C.O.O
InChIInChI=1S/C8H8O4.C7H8N4O2.2H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;;/h2-4,9H,1H3,(H,10,11);3H,1-2H3,(H,9,12,13);2*1H2
InChIKeyVWHGJUNIGUHYLH-UHFFFAOYSA-N
MW384.35 g/mol
LogP-1.59
Rot. Bonds2

About 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate

3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate (PubChem CID 139199479) has the molecular formula C15H20N4O8 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate.

Molecular Properties

Compound Name3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate
PubChem CID139199479
Molecular FormulaC15H20N4O8
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate
SMILESCOc1cc(C(=O)O)ccc1O.Cn1cnc2c1c(=O)[nH]c(=O)n2C.O.O
InChIInChI=1S/C8H8O4.C7H8N4O2.2H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;;/h2-4,9H,1H3,(H,10,11);3H,1-2H3,(H,9,12,13);2*1H2
InChIKeyVWHGJUNIGUHYLH-UHFFFAOYSA-N
XLogP-1.59
TPSA202.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate?
The IUPAC name of 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate (CID 139199479) is 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate.
What is the SMILES notation for 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate?
The canonical SMILES for 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate is COc1cc(C(=O)O)ccc1O.Cn1cnc2c1c(=O)[nH]c(=O)n2C.O.O.
What is the InChIKey of 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate?
The InChIKey is VWHGJUNIGUHYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.C7H8N4O2.2H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;;/h2-4,9H,1H3,(H,10,11);3H,1-2H3,(H,9,12,13);2*1H2.
What are the key properties of 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate?
3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate has a molecular weight of 384.35 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate is sourced from PubChem (CID 139199479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).