5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite

C4H7N4O5S- — CID 71315896

IUPAC5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite
SMILESNc1[nH]c(=O)[nH][13c](=O)[13c]1N.O=S([O-])O
InChIInChI=1S/C4H6N4O2.H2O3S/c5-1-2(6)7-4(10)8-3(1)9;1-4(2)3/h5H2,(H4,6,7,8,9,10);(H2,1,2,3)/p-1/i1+1,3+1;
InChIKeySJSSLMIIISLYHC-CFARNWPNSA-M
MW225.17 g/mol
LogP-2.43
Rot. Bonds

About 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite

5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite (PubChem CID 71315896) has the molecular formula C4H7N4O5S- and a molecular weight of 225.17 g/mol. Its IUPAC name is 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite.

Molecular Properties

Compound Name5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite
PubChem CID71315896
Molecular FormulaC4H7N4O5S-
Molecular Weight225.17 g/mol
Exact Mass225.02
IUPAC Name5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite
SMILESNc1[nH]c(=O)[nH][13c](=O)[13c]1N.O=S([O-])O
InChIInChI=1S/C4H6N4O2.H2O3S/c5-1-2(6)7-4(10)8-3(1)9;1-4(2)3/h5H2,(H4,6,7,8,9,10);(H2,1,2,3)/p-1/i1+1,3+1;
InChIKeySJSSLMIIISLYHC-CFARNWPNSA-M
XLogP-2.43
TPSA178.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite?
The IUPAC name of 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite (CID 71315896) is 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite.
What is the SMILES notation for 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite?
The canonical SMILES for 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite is Nc1[nH]c(=O)[nH][13c](=O)[13c]1N.O=S([O-])O.
What is the InChIKey of 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite?
The InChIKey is SJSSLMIIISLYHC-CFARNWPNSA-M. The full InChI is InChI=1S/C4H6N4O2.H2O3S/c5-1-2(6)7-4(10)8-3(1)9;1-4(2)3/h5H2,(H4,6,7,8,9,10);(H2,1,2,3)/p-1/i1+1,3+1;.
What are the key properties of 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite?
5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite has a molecular weight of 225.17 g/mol, XLogP of -2.43, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-(4,5-13C2)1H-pyrimidine-2,4-dione;hydrogen sulfite is sourced from PubChem (CID 71315896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).