aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide

C12H18F3N4O9P — CID 159073660

IUPACaminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)NC(=O)C(F)(F)F.NP(O)O
InChIInChI=1S/C12H14F3N3O7.H4NO2P/c1-10(18-3-2-6(20)16-9(18)23)11(24,7(21)5(4-19)25-10)17-8(22)12(13,14)15;1-4(2)3/h2-3,5,7,19,21,24H,4H2,1H3,(H,17,22)(H,16,20,23);2-3H,1H2/t5-,7-,10-,11-;/m1./s1
InChIKeyJZZAXVCQVWGSTK-GGOVXXQRSA-N
MW450.26 g/mol
LogP-3.52
Rot. Bonds3

About aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide

aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 159073660) has the molecular formula C12H18F3N4O9P and a molecular weight of 450.26 g/mol. Its IUPAC name is aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nameaminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID159073660
Molecular FormulaC12H18F3N4O9P
Molecular Weight450.26 g/mol
Exact Mass450.08
IUPAC Nameaminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)NC(=O)C(F)(F)F.NP(O)O
InChIInChI=1S/C12H14F3N3O7.H4NO2P/c1-10(18-3-2-6(20)16-9(18)23)11(24,7(21)5(4-19)25-10)17-8(22)12(13,14)15;1-4(2)3/h2-3,5,7,19,21,24H,4H2,1H3,(H,17,22)(H,16,20,23);2-3H,1H2/t5-,7-,10-,11-;/m1./s1
InChIKeyJZZAXVCQVWGSTK-GGOVXXQRSA-N
XLogP-3.52
TPSA220.36 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.26
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
N-[[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87968296
1-[(2R,3R,4R,5R)-2-decoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67708641
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174596840
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
CID 163212134
CID 163212134

Frequently Asked Questions

What is the IUPAC name of aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide (CID 159073660) is aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide is C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)NC(=O)C(F)(F)F.NP(O)O.
What is the InChIKey of aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JZZAXVCQVWGSTK-GGOVXXQRSA-N. The full InChI is InChI=1S/C12H14F3N3O7.H4NO2P/c1-10(18-3-2-6(20)16-9(18)23)11(24,7(21)5(4-19)25-10)17-8(22)12(13,14)15;1-4(2)3/h2-3,5,7,19,21,24H,4H2,1H3,(H,17,22)(H,16,20,23);2-3H,1H2/t5-,7-,10-,11-;/m1./s1.
What are the key properties of aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 450.26 g/mol, XLogP of -3.52, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminophosphonous acid;N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159073660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).