tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate

C24H26N8O4S — CID 135312071

IUPACtert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26N8O4S/c1-24(2,3)36-23(35)30-10-8-16(12-30)32-19-17(18(25)27-13-28-19)31(22(32)34)15-6-4-14(5-7-15)20(33)29-21-26-9-11-37-21/h4-7,9,11,13,16H,8,10,12H2,1-3H3,(H2,25,27,28)(H,26,29,33)/t16-/m1/s1
InChIKeyRRVSALZUKINYIT-MRXNPFEDSA-N
MW522.59 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 135312071) has the molecular formula C24H26N8O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate
PubChem CID135312071
Molecular FormulaC24H26N8O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Nametert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26N8O4S/c1-24(2,3)36-23(35)30-10-8-16(12-30)32-19-17(18(25)27-13-28-19)31(22(32)34)15-6-4-14(5-7-15)20(33)29-21-26-9-11-37-21/h4-7,9,11,13,16H,8,10,12H2,1-3H3,(H2,25,27,28)(H,26,29,33)/t16-/m1/s1
InChIKeyRRVSALZUKINYIT-MRXNPFEDSA-N
XLogP3.06
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate (CID 135312071) is tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is RRVSALZUKINYIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N8O4S/c1-24(2,3)36-23(35)30-10-8-16(12-30)32-19-17(18(25)27-13-28-19)31(22(32)34)15-6-4-14(5-7-15)20(33)29-21-26-9-11-37-21/h4-7,9,11,13,16H,8,10,12H2,1-3H3,(H2,25,27,28)(H,26,29,33)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 522.59 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-amino-8-oxo-7-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]purin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135312071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).