tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate

C43H48N12O10 — CID 138705238

IUPACtert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)n([C@@H]3CC(OC(=O)c4ccc(-n5c(=O)n([C@@H]6CCN(C(=O)OC(C)(C)C)C6)c6ncnc(N)c65)cc4)N(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)cc1
InChIInChI=1S/C43H48N12O10/c1-42(2,3)64-40(60)50-17-16-27(19-50)54-34-30(32(44)46-21-48-34)52(38(54)58)26-14-10-24(11-15-26)37(57)63-29-18-28(20-51(29)41(61)65-43(4,5)6)55-35-31(33(45)47-22-49-35)53(39(55)59)25-12-8-23(9-13-25)36(56)62-7/h8-15,21-22,27-29H,16-20H2,1-7H3,(H2,44,46,48)(H2,45,47,49)/t27-,28-,29?/m1/s1
InChIKeySAKRWTFAAKYAPU-KSSJMHQNSA-N
MW892.93 g/mol
LogP3.98
Rot. Bonds7

About tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate

tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate (PubChem CID 138705238) has the molecular formula C43H48N12O10 and a molecular weight of 892.93 g/mol. Its IUPAC name is tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
PubChem CID138705238
Molecular FormulaC43H48N12O10
Molecular Weight892.93 g/mol
Exact Mass892.36
IUPAC Nametert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(-n2c(=O)n([C@@H]3CC(OC(=O)c4ccc(-n5c(=O)n([C@@H]6CCN(C(=O)OC(C)(C)C)C6)c6ncnc(N)c65)cc4)N(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)cc1
InChIInChI=1S/C43H48N12O10/c1-42(2,3)64-40(60)50-17-16-27(19-50)54-34-30(32(44)46-21-48-34)52(38(54)58)26-14-10-24(11-15-26)37(57)63-29-18-28(20-51(29)41(61)65-43(4,5)6)55-35-31(33(45)47-22-49-35)53(39(55)59)25-12-8-23(9-13-25)36(56)62-7/h8-15,21-22,27-29H,16-20H2,1-7H3,(H2,44,46,48)(H2,45,47,49)/t27-,28-,29?/m1/s1
InChIKeySAKRWTFAAKYAPU-KSSJMHQNSA-N
XLogP3.98
TPSA269.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
tert-butyl (3R)-3-[6-amino-7-[4-[(6-cyano-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677117
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068464
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 175992145
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
CID 135312048
tert-butyl (3R)-3-[4-amino-3-(4-hydroxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449413
tert-butyl (3S)-3-[1-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 156762926
tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate (CID 138705238) is tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate is COC(=O)c1ccc(-n2c(=O)n([C@@H]3CC(OC(=O)c4ccc(-n5c(=O)n([C@@H]6CCN(C(=O)OC(C)(C)C)C6)c6ncnc(N)c65)cc4)N(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)cc1.
What is the InChIKey of tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate?
The InChIKey is SAKRWTFAAKYAPU-KSSJMHQNSA-N. The full InChI is InChI=1S/C43H48N12O10/c1-42(2,3)64-40(60)50-17-16-27(19-50)54-34-30(32(44)46-21-48-34)52(38(54)58)26-14-10-24(11-15-26)37(57)63-29-18-28(20-51(29)41(61)65-43(4,5)6)55-35-31(33(45)47-22-49-35)53(39(55)59)25-12-8-23(9-13-25)36(56)62-7/h8-15,21-22,27-29H,16-20H2,1-7H3,(H2,44,46,48)(H2,45,47,49)/t27-,28-,29?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 892.93 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[6-amino-7-(4-methoxycarbonylphenyl)-8-oxopurin-9-yl]-2-[4-[6-amino-9-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-8-oxopurin-7-yl]benzoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 138705238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).