carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine

C5H8N6O5 — CID 160707790

IUPACcarboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(O)OC(=O)O
InChIInChI=1S/C3H6N6.C2H2O5/c4-1-7-2(5)9-3(6)8-1;3-1(4)7-2(5)6/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6)
InChIKeyRRLMLSOAFPVJSF-UHFFFAOYSA-N
MW232.16 g/mol
LogP-1.02
Rot. Bonds

About carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine

carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine (PubChem CID 160707790) has the molecular formula C5H8N6O5 and a molecular weight of 232.16 g/mol. Its IUPAC name is carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
PubChem CID160707790
Molecular FormulaC5H8N6O5
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Namecarboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(O)OC(=O)O
InChIInChI=1S/C3H6N6.C2H2O5/c4-1-7-2(5)9-3(6)8-1;3-1(4)7-2(5)6/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6)
InChIKeyRRLMLSOAFPVJSF-UHFFFAOYSA-N
XLogP-1.02
TPSA200.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Melamine carbamate
CID 66589829
Carbonic acid;1,3,5-triazine-2,4,6-triamine
CID 23120468
Sodium;dimethyl carbonate;methanolate;1,3,5-triazine-2,4,6-triamine
CID 23679923
(4,6-Dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate
CID 67803736
Carbonic acid;1,3,5-triazine-2,4,6-triamine
CID 69538892
Carbamic acid;1,3,5-triazine-2,4,6-triamine
CID 69638470
1,3,5-Triazine-2,4,6-triamine;trimethoxymethanol
CID 87566011
Carbamic acid;1,3,5-triazine-2,4,6-triamine
CID 139451720
Carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine
CID 139451721
Carbonic acid;formaldehyde;1,3,5-triazine-2,4,6-triamine
CID 159122279
Sodium;hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
CID 159248795
Carbon dioxide;1,3,5-triazine-2,4,6-triamine
CID 159828298

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine (CID 160707790) is carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine?
The InChIKey is RRLMLSOAFPVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.C2H2O5/c4-1-7-2(5)9-3(6)8-1;3-1(4)7-2(5)6/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine?
carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine has a molecular weight of 232.16 g/mol, XLogP of -1.02, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 160707790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).