2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid

C21H22N4O7S2 — CID 137297178

About 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid

2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid (PubChem CID 137297178) has the molecular formula C21H22N4O7S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid
• PubChem CID: 137297178
• Molecular Formula: C21H22N4O7S2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid
• SMILES: CC[C@@H](c1ccccc1C(=O)O)C1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](CC(=O)OC)S1
• InChI: InChI=1S/C21H22N4O7S2/c1-3-9(10-6-4-5-7-11(10)18(28)29)19-32-17(12(33-19)8-13(26)31-2)25-15-14(34-21(25)30)16(27)24-20(22)23-15/h4-7,9,12,17,19H,3,8H2,1-2H3,(H,28,29)(H3,22,23,24,27)/t9-,12-,17+,19?/m0/s1
• InChIKey: MQPWSUKXIKCSNM-XURJXXACSA-N
• XLogP: 2.14
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid?

The IUPAC name of 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid (CID 137297178) is 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid.

What is the SMILES notation for 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid?

The canonical SMILES for 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid is CC[C@@H](c1ccccc1C(=O)O)C1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](CC(=O)OC)S1.

What is the InChIKey of 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid?

The InChIKey is MQPWSUKXIKCSNM-XURJXXACSA-N. The full InChI is InChI=1S/C21H22N4O7S2/c1-3-9(10-6-4-5-7-11(10)18(28)29)19-32-17(12(33-19)8-13(26)31-2)25-15-14(34-21(25)30)16(27)24-20(22)23-15/h4-7,9,12,17,19H,3,8H2,1-2H3,(H,28,29)(H3,22,23,24,27)/t9-,12-,17+,19?/m0/s1.

What are the key properties of 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid?

2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid is sourced from PubChem (CID 137297178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).