4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate

C20H34FN3O4S — CID 143500473

IUPAC4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate
SMILESCC.CC1CC[C@@H](C(C)C)C(OC=O)C1.Nc1nc(=O)n([C@@H]2CSCO2)cc1F
InChIInChI=1S/C11H20O2.C7H8FN3O2S.C2H6/c1-8(2)10-5-4-9(3)6-11(10)13-7-12;8-4-1-11(5-2-14-3-13-5)7(12)10-6(4)9;1-2/h7-11H,4-6H2,1-3H3;1,5H,2-3H2,(H2,9,10,12);1-2H3/t9?,10-,11?;5-;/m00./s1
InChIKeyFXGULVRHYCTUHP-NQJMQIRRSA-N
MW431.57 g/mol
LogP3.83
Rot. Bonds4

About 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate

4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate (PubChem CID 143500473) has the molecular formula C20H34FN3O4S and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate
PubChem CID143500473
Molecular FormulaC20H34FN3O4S
Molecular Weight431.57 g/mol
Exact Mass431.23
IUPAC Name4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate
SMILESCC.CC1CC[C@@H](C(C)C)C(OC=O)C1.Nc1nc(=O)n([C@@H]2CSCO2)cc1F
InChIInChI=1S/C11H20O2.C7H8FN3O2S.C2H6/c1-8(2)10-5-4-9(3)6-11(10)13-7-12;8-4-1-11(5-2-14-3-13-5)7(12)10-6(4)9;1-2/h7-11H,4-6H2,1-3H3;1,5H,2-3H2,(H2,9,10,12);1-2H3/t9?,10-,11?;5-;/m00./s1
InChIKeyFXGULVRHYCTUHP-NQJMQIRRSA-N
XLogP3.83
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 117058540
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 126843220
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 161241587
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 54543288
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
CID 19962064
4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 91827990
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
[(2S,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)thiolan-2-yl]methyl butanoate
CID 59039766
(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 68943049

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate?
The IUPAC name of 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate (CID 143500473) is 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate.
What is the SMILES notation for 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate?
The canonical SMILES for 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate is CC.CC1CC[C@@H](C(C)C)C(OC=O)C1.Nc1nc(=O)n([C@@H]2CSCO2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate?
The InChIKey is FXGULVRHYCTUHP-NQJMQIRRSA-N. The full InChI is InChI=1S/C11H20O2.C7H8FN3O2S.C2H6/c1-8(2)10-5-4-9(3)6-11(10)13-7-12;8-4-1-11(5-2-14-3-13-5)7(12)10-6(4)9;1-2/h7-11H,4-6H2,1-3H3;1,5H,2-3H2,(H2,9,10,12);1-2H3/t9?,10-,11?;5-;/m00./s1.
What are the key properties of 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate?
4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate has a molecular weight of 431.57 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(5S)-1,3-oxathiolan-5-yl]pyrimidin-2-one;ethane;[(2S)-5-methyl-2-propan-2-ylcyclohexyl] formate is sourced from PubChem (CID 143500473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).