5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane

C37H45ClN12O12S3 — CID 157178776

IUPAC5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane
SMILESC.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CCl.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CO.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H18N4O9S.C10H11ClN4OS.C10H12N4O2S.CH4/c1-5(21)26-4-8-9(27-6(2)22)10(28-7(3)23)14(29-8)20-12-11(30-16(20)25)13(24)19-15(17)18-12;1-6-15(5-3-2-4-11)8-7(17-6)9(16)14-10(12)13-8;1-6-14(4-2-3-5-15)8-7(17-6)9(16)13-10(11)12-8;/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24);2-3H,1,4-5H2,(H3,12,13,14,16);2-3,15H,1,4-5H2,(H3,11,12,13,16);1H4/b;2*3-2+;/t8-,9+,10-,14-;;;/m1.../s1
InChIKeyAOIHBAIMGGRLCQ-DGZMVQAJSA-N
MW981.49 g/mol
LogP1.50
Rot. Bonds11

About 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane

5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane (PubChem CID 157178776) has the molecular formula C37H45ClN12O12S3 and a molecular weight of 981.49 g/mol. Its IUPAC name is 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane.

Molecular Properties

Compound Name5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane
PubChem CID157178776
Molecular FormulaC37H45ClN12O12S3
Molecular Weight981.49 g/mol
Exact Mass980.21
IUPAC Name5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane
SMILESC.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CCl.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CO.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H18N4O9S.C10H11ClN4OS.C10H12N4O2S.CH4/c1-5(21)26-4-8-9(27-6(2)22)10(28-7(3)23)14(29-8)20-12-11(30-16(20)25)13(24)19-15(17)18-12;1-6-15(5-3-2-4-11)8-7(17-6)9(16)14-10(12)13-8;1-6-14(4-2-3-5-15)8-7(17-6)9(16)13-10(11)12-8;/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24);2-3H,1,4-5H2,(H3,12,13,14,16);2-3,15H,1,4-5H2,(H3,11,12,13,16);1H4/b;2*3-2+;/t8-,9+,10-,14-;;;/m1.../s1
InChIKeyAOIHBAIMGGRLCQ-DGZMVQAJSA-N
XLogP1.50
TPSA352.15 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.49
LogP ≤ 51.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 135446045
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 136593115
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59346356
[(2R,3R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59644814
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 135453230
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
[(2S,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methylideneoxolan-2-yl]methyl benzoate
CID 135428012
[(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 68563172
5-amino-3-[(2R,3S,4R,5R)-3-ethenyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 143247423
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3R,4R,5R)-2-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 157404128

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane?
The IUPAC name of 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane (CID 157178776) is 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane.
What is the SMILES notation for 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane?
The canonical SMILES for 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane is C.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CCl.C=C1Sc2c(nc(N)[nH]c2=O)N1C/C=C/CO.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane?
The InChIKey is AOIHBAIMGGRLCQ-DGZMVQAJSA-N. The full InChI is InChI=1S/C16H18N4O9S.C10H11ClN4OS.C10H12N4O2S.CH4/c1-5(21)26-4-8-9(27-6(2)22)10(28-7(3)23)14(29-8)20-12-11(30-16(20)25)13(24)19-15(17)18-12;1-6-15(5-3-2-4-11)8-7(17-6)9(16)14-10(12)13-8;1-6-14(4-2-3-5-15)8-7(17-6)9(16)13-10(11)12-8;/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24);2-3H,1,4-5H2,(H3,12,13,14,16);2-3,15H,1,4-5H2,(H3,11,12,13,16);1H4/b;2*3-2+;/t8-,9+,10-,14-;;;/m1.../s1.
What are the key properties of 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane?
5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane has a molecular weight of 981.49 g/mol, XLogP of 1.50, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(E)-4-chlorobut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;5-amino-3-[(E)-4-hydroxybut-2-enyl]-2-methylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;methane is sourced from PubChem (CID 157178776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).