phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine

C6H11N6O5P — CID 174636064

IUPACphosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine
SMILESC=CC(=O)OP(=O)(O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.C3H5O5P/c4-1-7-2(5)9-3(6)8-1;1-2-3(4)8-9(5,6)7/h(H6,4,5,6,7,8,9);2H,1H2,(H2,5,6,7)
InChIKeyQTHVXDOBZFBACW-UHFFFAOYSA-N
MW278.17 g/mol
LogP-1.57
Rot. Bonds2

About phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine

phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine (PubChem CID 174636064) has the molecular formula C6H11N6O5P and a molecular weight of 278.17 g/mol. Its IUPAC name is phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namephosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine
PubChem CID174636064
Molecular FormulaC6H11N6O5P
Molecular Weight278.17 g/mol
Exact Mass278.05
IUPAC Namephosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine
SMILESC=CC(=O)OP(=O)(O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.C3H5O5P/c4-1-7-2(5)9-3(6)8-1;1-2-3(4)8-9(5,6)7/h(H6,4,5,6,7,8,9);2H,1H2,(H2,5,6,7)
InChIKeyQTHVXDOBZFBACW-UHFFFAOYSA-N
XLogP-1.57
TPSA200.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;phosphono hydrogen carbonate;1,3,5-triazine-2,4,6-triamine
CID 174979038
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
azane;phosphono dihydrogen phosphate;1,3,5-triazine-2,4,6-triamine;urea
CID 173347097
azane;ethene;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173089859
azane;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 173308958
phosphoric acid;1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 163472059
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
CID 157061719
phosphono 2-methyl-3-prop-2-enoyloxypropanoate
CID 174544812
2-[[(4,6-diamino-1,3,5-triazin-2-yl)amino]methoxy]ethyl prop-2-enoate
CID 154415679
ethyl(prop-2-enoyloxy)phosphinic acid
CID 174324939
N-(4,6-diamino-1,3,5-triazin-2-yl)prop-2-enamide
CID 22235146
[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate
CID 89183902

Frequently Asked Questions

What is the IUPAC name of phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine (CID 174636064) is phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine is C=CC(=O)OP(=O)(O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine?
The InChIKey is QTHVXDOBZFBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.C3H5O5P/c4-1-7-2(5)9-3(6)8-1;1-2-3(4)8-9(5,6)7/h(H6,4,5,6,7,8,9);2H,1H2,(H2,5,6,7).
What are the key properties of phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine?
phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine has a molecular weight of 278.17 g/mol, XLogP of -1.57, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 174636064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).