4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol

C15H25F2N3O6 — CID 145274404

IUPAC4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
SMILESCC(C)(C)OC=O.CO.Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O3.C5H10O2.CH4O/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16;1-5(2,3)7-4-6;1-2/h1-2,5,7,15H,3-4H2,(H2,12,13,16);4H,1-3H3;2H,1H3
InChIKeyRTARIQWGELKLPD-UHFFFAOYSA-N
MW381.38 g/mol
LogP0.31
Rot. Bonds3

About 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol

4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol (PubChem CID 145274404) has the molecular formula C15H25F2N3O6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol.

Molecular Properties

Compound Name4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
PubChem CID145274404
Molecular FormulaC15H25F2N3O6
Molecular Weight381.38 g/mol
Exact Mass381.17
IUPAC Name4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
SMILESCC(C)(C)OC=O.CO.Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O3.C5H10O2.CH4O/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16;1-5(2,3)7-4-6;1-2/h1-2,5,7,15H,3-4H2,(H2,12,13,16);4H,1-3H3;2H,1H3
InChIKeyRTARIQWGELKLPD-UHFFFAOYSA-N
XLogP0.31
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[(4R,6S)-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidin-2-one
CID 143920104
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
tert-butyl (2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 135134542

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol?
The IUPAC name of 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol (CID 145274404) is 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol.
What is the SMILES notation for 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol?
The canonical SMILES for 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol is CC(C)(C)OC=O.CO.Nc1ccn(C2OC(CO)CC2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol?
The InChIKey is RTARIQWGELKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3.C5H10O2.CH4O/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16;1-5(2,3)7-4-6;1-2/h1-2,5,7,15H,3-4H2,(H2,12,13,16);4H,1-3H3;2H,1H3.
What are the key properties of 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol?
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol has a molecular weight of 381.38 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol is sourced from PubChem (CID 145274404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).