4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol

C12H15ClFN3O4 — CID 145393129

IUPAC4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol
SMILESCC1=CC(N)=NC(O)N1[C@@H]1O[C@H](CO)[C@H](O)C1(F)C#CCl
InChIInChI=1S/C12H15ClFN3O4/c1-6-4-8(15)16-11(20)17(6)10-12(14,2-3-13)9(19)7(5-18)21-10/h4,7,9-11,18-20H,5H2,1H3,(H2,15,16)/t7-,9+,10-,11?,12?/m1/s1
InChIKeyHCWXAZBKHFLNJO-GMUIUFSASA-N
MW319.72 g/mol
LogP-1.17
Rot. Bonds2

About 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol

4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol (PubChem CID 145393129) has the molecular formula C12H15ClFN3O4 and a molecular weight of 319.72 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol
PubChem CID145393129
Molecular FormulaC12H15ClFN3O4
Molecular Weight319.72 g/mol
Exact Mass319.07
IUPAC Name4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol
SMILESCC1=CC(N)=NC(O)N1[C@@H]1O[C@H](CO)[C@H](O)C1(F)C#CCl
InChIInChI=1S/C12H15ClFN3O4/c1-6-4-8(15)16-11(20)17(6)10-12(14,2-3-13)9(19)7(5-18)21-10/h4,7,9-11,18-20H,5H2,1H3,(H2,15,16)/t7-,9+,10-,11?,12?/m1/s1
InChIKeyHCWXAZBKHFLNJO-GMUIUFSASA-N
XLogP-1.17
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393205
4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 130425928
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
1-[(2R,3R,5R)-3-(2-chloroethynyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167374911
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
4-amino-1-[3-chloro-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
CID 145393307
4-amino-1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393139
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol (CID 145393129) is 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol is CC1=CC(N)=NC(O)N1[C@@H]1O[C@H](CO)[C@H](O)C1(F)C#CCl.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol?
The InChIKey is HCWXAZBKHFLNJO-GMUIUFSASA-N. The full InChI is InChI=1S/C12H15ClFN3O4/c1-6-4-8(15)16-11(20)17(6)10-12(14,2-3-13)9(19)7(5-18)21-10/h4,7,9-11,18-20H,5H2,1H3,(H2,15,16)/t7-,9+,10-,11?,12?/m1/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol?
4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol has a molecular weight of 319.72 g/mol, XLogP of -1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol is sourced from PubChem (CID 145393129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).