acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine

C10H17N5O4 — CID 174694484

IUPACacetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
SMILESCC(=O)O.CN.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2.C2H4O2.CH5N/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;1-2/h3H,1-2H3,(H,8,9);1H3,(H,3,4);2H2,1H3
InChIKeyMPXFTDVYNORNSZ-UHFFFAOYSA-N
MW271.28 g/mol
LogP-1.37
Rot. Bonds

About acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine

acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine (PubChem CID 174694484) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine.

Molecular Properties

Compound Nameacetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
PubChem CID174694484
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Nameacetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
SMILESCC(=O)O.CN.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C7H8N4O2.C2H4O2.CH5N/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;1-2/h3H,1-2H3,(H,8,9);1H3,(H,3,4);2H2,1H3
InChIKeyMPXFTDVYNORNSZ-UHFFFAOYSA-N
XLogP-1.37
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine?
The IUPAC name of acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine (CID 174694484) is acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine.
What is the SMILES notation for acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine?
The canonical SMILES for acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine is CC(=O)O.CN.Cn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine?
The InChIKey is MPXFTDVYNORNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2.C2H4O2.CH5N/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;1-2/h3H,1-2H3,(H,8,9);1H3,(H,3,4);2H2,1H3.
What are the key properties of acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine?
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine has a molecular weight of 271.28 g/mol, XLogP of -1.37, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine is sourced from PubChem (CID 174694484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).