6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C10H13N7O3S — CID 2126359

IUPAC6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C10H13N7O3S/c1-16-6(11)5(7(19)17(2)10(16)20)4(18)3-21-9-13-8(12)14-15-9/h3,11H2,1-2H3,(H3,12,13,14,15)
InChIKeyXMSPNJLZXVIZKJ-UHFFFAOYSA-N
MW311.33 g/mol
LogP-1.66
Rot. Bonds4

About 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2126359) has the molecular formula C10H13N7O3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2126359
Molecular FormulaC10H13N7O3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C10H13N7O3S/c1-16-6(11)5(7(19)17(2)10(16)20)4(18)3-21-9-13-8(12)14-15-9/h3,11H2,1-2H3,(H3,12,13,14,15)
InChIKeyXMSPNJLZXVIZKJ-UHFFFAOYSA-N
XLogP-1.66
TPSA154.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2126359) is 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XMSPNJLZXVIZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3S/c1-16-6(11)5(7(19)17(2)10(16)20)4(18)3-21-9-13-8(12)14-15-9/h3,11H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 311.33 g/mol, XLogP of -1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2126359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).