[(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C30H30ClN3O7S — CID 10675253

About [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 10675253) has the molecular formula C30H30ClN3O7S and a molecular weight of 612.10 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 10675253
• Molecular Formula: C30H30ClN3O7S
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.15
• IUPAC Name: [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(CCO)c4c(Cl)nc(S(C)=O)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H30ClN3O7S/c1-17-4-8-19(9-5-17)28(36)39-16-23-22(41-29(37)20-10-6-18(2)7-11-20)14-24(40-23)34-15-21(12-13-35)25-26(31)32-30(42(3)38)33-27(25)34/h4-11,15,22-24,35H,12-14,16H2,1-3H3/t22-,23+,24+,42?/m0/s1
• InChIKey: HEFCNCYXJRLRBH-JNAVEXNSSA-N
• XLogP: 4.34
• TPSA: 129.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 10675253) is [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(CCO)c4c(Cl)nc(S(C)=O)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is HEFCNCYXJRLRBH-JNAVEXNSSA-N. The full InChI is InChI=1S/C30H30ClN3O7S/c1-17-4-8-19(9-5-17)28(36)39-16-23-22(41-29(37)20-10-6-18(2)7-11-20)14-24(40-23)34-15-21(12-13-35)25-26(31)32-30(42(3)38)33-27(25)34/h4-11,15,22-24,35H,12-14,16H2,1-3H3/t22-,23+,24+,42?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 612.10 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 10675253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).