[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate

C20H28N4O4S2 — CID 130287558

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
SMILESCc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)O1
InChIInChI=1S/C20H28N4O4S2/c1-9(2)12-6-5-10(3)7-13(12)27-17(25)18-28-14(8-29-18)24-16-15(30-20(24)26)11(4)22-19(21)23-16/h9-10,12-14,18H,5-8H2,1-4H3,(H2,21,22,23)/t10-,12?,13-,14-,18+/m1/s1
InChIKeyMZPHGBSZDQAJBU-MAUCYVCGSA-N
MW452.60 g/mol
LogP3.34
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 130287558) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID130287558
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
SMILESCc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)O1
InChIInChI=1S/C20H28N4O4S2/c1-9(2)12-6-5-10(3)7-13(12)27-17(25)18-28-14(8-29-18)24-16-15(30-20(24)26)11(4)22-19(21)23-16/h9-10,12-14,18H,5-8H2,1-4H3,(H2,21,22,23)/t10-,12?,13-,14-,18+/m1/s1
InChIKeyMZPHGBSZDQAJBU-MAUCYVCGSA-N
XLogP3.34
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2,5-dimethylcyclohexyl) 5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
CID 146555371
[(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
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-chloro-1,3-oxathiolane-2-carboxylate
CID 163203374
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
CID 143500469
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
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
CID 53354111
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
CID 46848726
5-amino-3-[(2R,3S,5S)-3-hydroxy-5-(1-methoxyethyl)oxolan-2-yl]-7-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 121465413
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate (CID 130287558) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate is Cc1nc(N)nc2c1sc(=O)n2[C@H]1CS[C@@H](C(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)O1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is MZPHGBSZDQAJBU-MAUCYVCGSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-9(2)12-6-5-10(3)7-13(12)27-17(25)18-28-14(8-29-18)24-16-15(30-20(24)26)11(4)22-19(21)23-16/h9-10,12-14,18H,5-8H2,1-4H3,(H2,21,22,23)/t10-,12?,13-,14-,18+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 130287558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).