[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

C18H26FN3O4S2 — CID 89185403

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@]1(S)CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C18H26FN3O4S2/c1-9(2)18(27)5-4-10(3)6-12(18)25-15(23)16-26-13(8-28-16)22-7-11(19)14(20)21-17(22)24/h7,9-10,12-13,16,27H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,12-,13+,16-,18-/m1/s1
InChIKeyAJXUDTDZQCMOMW-YBDPJIJVSA-N
MW431.56 g/mol
LogP2.61
Rot. Bonds4

About [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 89185403) has the molecular formula C18H26FN3O4S2 and a molecular weight of 431.56 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID89185403
Molecular FormulaC18H26FN3O4S2
Molecular Weight431.56 g/mol
Exact Mass431.13
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@]1(S)CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C18H26FN3O4S2/c1-9(2)18(27)5-4-10(3)6-12(18)25-15(23)16-26-13(8-28-16)22-7-11(19)14(20)21-17(22)24/h7,9-10,12-13,16,27H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,12-,13+,16-,18-/m1/s1
InChIKeyAJXUDTDZQCMOMW-YBDPJIJVSA-N
XLogP2.61
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate with MolForge

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Related Compounds

(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl (2R,5S)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate
CID 10091246
Npc168508
CID 20712955
2S-isopropyl-5R-methyl-1R-cyclohexyl (2R,5S)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-[1.3]-oxathiolane-2-carboxylate
CID 156614153
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 67426481
Emtricitabine menthyl ester
CID 42629214
(2R,5S)-L-Menthol-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate
CID 54236516
(2R,5S)-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 71262343
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
CID 178326418
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 57383485
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 70700407
(2S,5R)-(1R,2S,5S)-2-Isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
CID 86327228
5-(4-Amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-1,3-oxathiolane-2-carboxylic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 53401165

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (CID 89185403) is [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is CC(C)[C@]1(S)CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is AJXUDTDZQCMOMW-YBDPJIJVSA-N. The full InChI is InChI=1S/C18H26FN3O4S2/c1-9(2)18(27)5-4-10(3)6-12(18)25-15(23)16-26-13(8-28-16)22-7-11(19)14(20)21-17(22)24/h7,9-10,12-13,16,27H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,12-,13+,16-,18-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
[(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-yl-2-sulfanylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 89185403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).