1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C12H13F2N3O5 — CID 145393264

IUPAC1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESNC1(C#CCF)C(n2cc(F)c(=O)[nH]c2=O)OC(CO)[C@@H]1O
InChIInChI=1S/C12H13F2N3O5/c13-3-1-2-12(15)8(19)7(5-18)22-10(12)17-4-6(14)9(20)16-11(17)21/h4,7-8,10,18-19H,3,5,15H2,(H,16,20,21)/t7?,8-,10?,12?/m0/s1
InChIKeyIQIFHXVSBCMQCT-VZGUINIKSA-N
MW317.25 g/mol
LogP-2.40
Rot. Bonds2

About 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 145393264) has the molecular formula C12H13F2N3O5 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID145393264
Molecular FormulaC12H13F2N3O5
Molecular Weight317.25 g/mol
Exact Mass317.08
IUPAC Name1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESNC1(C#CCF)C(n2cc(F)c(=O)[nH]c2=O)OC(CO)[C@@H]1O
InChIInChI=1S/C12H13F2N3O5/c13-3-1-2-12(15)8(19)7(5-18)22-10(12)17-4-6(14)9(20)16-11(17)21/h4,7-8,10,18-19H,3,5,15H2,(H,16,20,21)/t7?,8-,10?,12?/m0/s1
InChIKeyIQIFHXVSBCMQCT-VZGUINIKSA-N
XLogP-2.40
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-2.40
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

1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167374826
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
4-amino-1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393139
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trityloxan-2-yl]pyrimidine-2,4-dione
CID 57270079
[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 175676207

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 145393264) is 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is NC1(C#CCF)C(n2cc(F)c(=O)[nH]c2=O)OC(CO)[C@@H]1O.
What is the InChIKey of 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is IQIFHXVSBCMQCT-VZGUINIKSA-N. The full InChI is InChI=1S/C12H13F2N3O5/c13-3-1-2-12(15)8(19)7(5-18)22-10(12)17-4-6(14)9(20)16-11(17)21/h4,7-8,10,18-19H,3,5,15H2,(H,16,20,21)/t7?,8-,10?,12?/m0/s1.
What are the key properties of 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 317.25 g/mol, XLogP of -2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 145393264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).