6-amino-1-methyl-7H-purin-2-one;dihydrate

C6H11N5O3 — CID 71328494

IUPAC6-amino-1-methyl-7H-purin-2-one;dihydrate
SMILESCn1c(N)c2[nH]cnc2nc1=O.O.O
InChIInChI=1S/C6H7N5O.2H2O/c1-11-4(7)3-5(9-2-8-3)10-6(11)12;;/h2H,7H2,1H3,(H,8,9,10,12);2*1H2
InChIKeyDXTGYJCDPAHWQO-UHFFFAOYSA-N
MW201.19 g/mol
LogP-2.41
Rot. Bonds

About 6-amino-1-methyl-7H-purin-2-one;dihydrate

6-amino-1-methyl-7H-purin-2-one;dihydrate (PubChem CID 71328494) has the molecular formula C6H11N5O3 and a molecular weight of 201.19 g/mol. Its IUPAC name is 6-amino-1-methyl-7H-purin-2-one;dihydrate.

Molecular Properties

Compound Name6-amino-1-methyl-7H-purin-2-one;dihydrate
PubChem CID71328494
Molecular FormulaC6H11N5O3
Molecular Weight201.19 g/mol
Exact Mass201.09
IUPAC Name6-amino-1-methyl-7H-purin-2-one;dihydrate
SMILESCn1c(N)c2[nH]cnc2nc1=O.O.O
InChIInChI=1S/C6H7N5O.2H2O/c1-11-4(7)3-5(9-2-8-3)10-6(11)12;;/h2H,7H2,1H3,(H,8,9,10,12);2*1H2
InChIKeyDXTGYJCDPAHWQO-UHFFFAOYSA-N
XLogP-2.41
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-7H-purin-2-one;dihydrate?
The IUPAC name of 6-amino-1-methyl-7H-purin-2-one;dihydrate (CID 71328494) is 6-amino-1-methyl-7H-purin-2-one;dihydrate.
What is the SMILES notation for 6-amino-1-methyl-7H-purin-2-one;dihydrate?
The canonical SMILES for 6-amino-1-methyl-7H-purin-2-one;dihydrate is Cn1c(N)c2[nH]cnc2nc1=O.O.O.
What is the InChIKey of 6-amino-1-methyl-7H-purin-2-one;dihydrate?
The InChIKey is DXTGYJCDPAHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O.2H2O/c1-11-4(7)3-5(9-2-8-3)10-6(11)12;;/h2H,7H2,1H3,(H,8,9,10,12);2*1H2.
What are the key properties of 6-amino-1-methyl-7H-purin-2-one;dihydrate?
6-amino-1-methyl-7H-purin-2-one;dihydrate has a molecular weight of 201.19 g/mol, XLogP of -2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-7H-purin-2-one;dihydrate is sourced from PubChem (CID 71328494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).