O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C59H72N16O15S5 — CID 158056590

About O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 158056590) has the molecular formula C59H72N16O15S5 and a molecular weight of 1405.66 g/mol. Its IUPAC name is O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

• Compound Name: O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• PubChem CID: 158056590
• Molecular Formula: C59H72N16O15S5
• Molecular Weight: 1405.66 g/mol
• Exact Mass: 1404.40
• IUPAC Name: O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• SMILES: C=C(C)C[C@@H]1C[C@@H](CC)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.C=C(C)C[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.CC[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.CC[C@@H]1C[C@@H](OC(=S)Cc2ccccc2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
• InChI: InChI=1S/C19H20N4O4S2.C15H20N4O3S.C14H18N4O4S.C11H14N4O4S/c1-2-11-9-12(27-13(28)8-10-6-4-3-5-7-10)17(26-11)23-15-14(29-19(23)25)16(24)22-18(20)21-15;1-4-9-6-8(5-7(2)3)13(22-9)19-11-10(23-15(19)21)12(20)18-14(16)17-11;1-6(2)3-7-4-8(5-19)22-12(7)18-10-9(23-14(18)21)11(20)17-13(15)16-10;1-2-4-3-5(16)9(19-4)15-7-6(20-11(15)18)8(17)14-10(12)13-7/h3-7,11-12,17H,2,8-9H2,1H3,(H3,20,21,22,24);8-9,13H,2,4-6H2,1,3H3,(H3,16,17,18,20);7-8,12,19H,1,3-5H2,2H3,(H3,15,16,17,20);4-5,9,16H,2-3H2,1H3,(H3,12,13,14,17)/t11-,12-,17-;8-,9-,13-;7-,8+,12-;4-,5-,9-/m1111/s1
• InChIKey: FKCYZVUNQHHFBU-HTRWFQNHSA-N
• XLogP: 4.77
• TPSA: 461.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.66
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

The IUPAC name of O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 158056590) is O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

What is the SMILES notation for O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

The canonical SMILES for O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is C=C(C)C[C@@H]1C[C@@H](CC)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.C=C(C)C[C@@H]1C[C@@H](CO)O[C@H]1n1c(=O)sc2c(=O)[nH]c(N)nc21.CC[C@@H]1C[C@@H](O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.CC[C@@H]1C[C@@H](OC(=S)Cc2ccccc2)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.

What is the InChIKey of O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

The InChIKey is FKCYZVUNQHHFBU-HTRWFQNHSA-N. The full InChI is InChI=1S/C19H20N4O4S2.C15H20N4O3S.C14H18N4O4S.C11H14N4O4S/c1-2-11-9-12(27-13(28)8-10-6-4-3-5-7-10)17(26-11)23-15-14(29-19(23)25)16(24)22-18(20)21-15;1-4-9-6-8(5-7(2)3)13(22-9)19-11-10(23-15(19)21)12(20)18-14(16)17-11;1-6(2)3-7-4-8(5-19)22-12(7)18-10-9(23-14(18)21)11(20)17-13(15)16-10;1-2-4-3-5(16)9(19-4)15-7-6(20-11(15)18)8(17)14-10(12)13-7/h3-7,11-12,17H,2,8-9H2,1H3,(H3,20,21,22,24);8-9,13H,2,4-6H2,1,3H3,(H3,16,17,18,20);7-8,12,19H,1,3-5H2,2H3,(H3,15,16,17,20);4-5,9,16H,2-3H2,1H3,(H3,12,13,14,17)/t11-,12-,17-;8-,9-,13-;7-,8+,12-;4-,5-,9-/m1111/s1.

What are the key properties of O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?

O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 1405.66 g/mol, XLogP of 4.77, 15 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(2R,3R,5R)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-ethyloxolan-3-yl] 2-phenylethanethioate;5-amino-3-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5R)-5-ethyl-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione;5-amino-3-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methylprop-2-enyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 158056590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).