[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate

C19H23F3N4O6 — CID 121333192

IUPAC[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COC(=O)C(F)(F)F
InChIInChI=1S/C19H23F3N4O6/c1-18(2,3)15(27)32-11-7-13(31-12(11)9-30-16(28)19(20,21)22)26-8-10(5-4-6-23)14(24)25-17(26)29/h8,11-13H,6-7,9,23H2,1-3H3,(H2,24,25,29)/t11-,12+,13+/m0/s1
InChIKeyNODHJGGTFCJWDJ-YNEHKIRRSA-N
MW460.41 g/mol
LogP0.49
Rot. Bonds4

About [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 121333192) has the molecular formula C19H23F3N4O6 and a molecular weight of 460.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID121333192
Molecular FormulaC19H23F3N4O6
Molecular Weight460.41 g/mol
Exact Mass460.16
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COC(=O)C(F)(F)F
InChIInChI=1S/C19H23F3N4O6/c1-18(2,3)15(27)32-11-7-13(31-12(11)9-30-16(28)19(20,21)22)26-8-10(5-4-6-23)14(24)25-17(26)29/h8,11-13H,6-7,9,23H2,1-3H3,(H2,24,25,29)/t11-,12+,13+/m0/s1
InChIKeyNODHJGGTFCJWDJ-YNEHKIRRSA-N
XLogP0.49
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
CID 158167602
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174033395
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxy-tert-butylphosphinic acid
CID 170657909
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate (CID 121333192) is [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is NODHJGGTFCJWDJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C19H23F3N4O6/c1-18(2,3)15(27)32-11-7-13(31-12(11)9-30-16(28)19(20,21)22)26-8-10(5-4-6-23)14(24)25-17(26)29/h8,11-13H,6-7,9,23H2,1-3H3,(H2,24,25,29)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate?
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 460.41 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).