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

C30H30Cl2N4O5 — CID 102311369

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

[(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 102311369) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 102311369
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[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(CCCCl)c4c(Cl)nc(N)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H30Cl2N4O5/c1-17-5-9-19(10-6-17)28(37)39-16-23-22(41-29(38)20-11-7-18(2)8-12-20)14-24(40-23)36-15-21(4-3-13-31)25-26(32)34-30(33)35-27(25)36/h5-12,15,22-24H,3-4,13-14,16H2,1-2H3,(H2,33,34,35)/t22-,23+,24+/m0/s1
• InChIKey: UJVICRBXMGHDLL-RBZQAINGSA-N
• XLogP: 5.83
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 102311369) is [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[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-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[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(CCCCl)c4c(Cl)nc(N)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is UJVICRBXMGHDLL-RBZQAINGSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c1-17-5-9-19(10-6-17)28(37)39-16-23-22(41-29(38)20-11-7-18(2)8-12-20)14-24(40-23)36-15-21(4-3-13-31)25-26(32)34-30(33)35-27(25)36/h5-12,15,22-24H,3-4,13-14,16H2,1-2H3,(H2,33,34,35)/t22-,23+,24+/m0/s1.

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

[(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 597.50 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 102311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).