[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate

C37H44N8O19S2 — CID 159285063

IUPAC[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(NC=O)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C19H22N4O10S.C18H22N4O9S/c1-8(2)30-19(28)33-14-13(31-10(4)26)11(6-29-9(3)25)32-16(14)23-15-12(34-18(23)27)5-20-17(22-15)21-7-24;1-7(2)28-18(26)31-13-12(29-9(4)24)10(6-27-8(3)23)30-15(13)22-14-11(32-17(22)25)5-20-16(19)21-14/h5,7-8,11,13-14,16H,6H2,1-4H3,(H,20,21,22,24);5,7,10,12-13,15H,6H2,1-4H3,(H2,19,20,21)/t11-,13+,14-,16-;10-,12+,13-,15-/m11/s1
InChIKeyKZKGEHVXQZKHHE-UNVXYRJDSA-N
MW968.93 g/mol
LogP1.50
Rot. Bonds14

About [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate (PubChem CID 159285063) has the molecular formula C37H44N8O19S2 and a molecular weight of 968.93 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate
PubChem CID159285063
Molecular FormulaC37H44N8O19S2
Molecular Weight968.93 g/mol
Exact Mass968.22
IUPAC Name[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(NC=O)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C19H22N4O10S.C18H22N4O9S/c1-8(2)30-19(28)33-14-13(31-10(4)26)11(6-29-9(3)25)32-16(14)23-15-12(34-18(23)27)5-20-17(22-15)21-7-24;1-7(2)28-18(26)31-13-12(29-9(4)24)10(6-27-8(3)23)30-15(13)22-14-11(32-17(22)25)5-20-16(19)21-14/h5,7-8,11,13-14,16H,6H2,1-4H3,(H,20,21,22,24);5,7,10,12-13,15H,6H2,1-4H3,(H2,19,20,21)/t11-,13+,14-,16-;10-,12+,13-,15-/m11/s1
InChIKeyKZKGEHVXQZKHHE-UNVXYRJDSA-N
XLogP1.50
TPSA345.40 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.93
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 163650628
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate
CID 90393004
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-octoxyoxolan-2-yl]methyl acetate
CID 11612968
[(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
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 24780399
[(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
[(2S,3R,4R,5S)-5-acetyloxy-4-(2-acetyloxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl acetate;[(2S,3R,4R,5R)-4-(2-acetyloxypropan-2-yloxy)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-methyloxolan-2-yl]methyl acetate
CID 159341641
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl propan-2-yl carbonate;(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] acetate;[(2R,3R,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl carbonate;[(2R,3S,4R)-4,5-diacetyloxy-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 159030799
[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate
CID 143615320
[(2S)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 70667580
[(3R,5S)-5-[(1S)-1-acetyloxypropyl]-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl] acetate
CID 145154851

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate (CID 159285063) is [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(N)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3cnc(NC=O)nc32)[C@H](OC(=O)OC(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate?
The InChIKey is KZKGEHVXQZKHHE-UNVXYRJDSA-N. The full InChI is InChI=1S/C19H22N4O10S.C18H22N4O9S/c1-8(2)30-19(28)33-14-13(31-10(4)26)11(6-29-9(3)25)32-16(14)23-15-12(34-18(23)27)5-20-17(22-15)21-7-24;1-7(2)28-18(26)31-13-12(29-9(4)24)10(6-27-8(3)23)30-15(13)22-14-11(32-17(22)25)5-20-16(19)21-14/h5,7-8,11,13-14,16H,6H2,1-4H3,(H,20,21,22,24);5,7,10,12-13,15H,6H2,1-4H3,(H2,19,20,21)/t11-,13+,14-,16-;10-,12+,13-,15-/m11/s1.
What are the key properties of [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate has a molecular weight of 968.93 g/mol, XLogP of 1.50, 14 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate;[(2R,3S,4R,5R)-3-acetyloxy-5-(5-formamido-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-propan-2-yloxycarbonyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 159285063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).