[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate

C38H41N5O7 — CID 177459049

IUPAC[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2c(C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)nc3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H41N5O7/c1-36(2,3)25-18-15-24(16-19-25)14-11-22-9-12-23(13-10-22)17-20-27-40-28-31(41-34(39)42-32(28)44)43(27)33-30-29(48-38(7,8)49-30)26(47-33)21-46-35(45)50-37(4,5)6/h9-10,12-13,15-16,18-19,26,29-30,33H,21H2,1-8H3,(H3,39,41,42,44)/t26-,29-,30-,33-/m1/s1
InChIKeyLPLHUWUKDYJCLK-FTBITJBVSA-N
MW679.77 g/mol
LogP5.17
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate

[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate (PubChem CID 177459049) has the molecular formula C38H41N5O7 and a molecular weight of 679.77 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate
PubChem CID177459049
Molecular FormulaC38H41N5O7
Molecular Weight679.77 g/mol
Exact Mass679.30
IUPAC Name[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2c(C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)nc3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H41N5O7/c1-36(2,3)25-18-15-24(16-19-25)14-11-22-9-12-23(13-10-22)17-20-27-40-28-31(41-34(39)42-32(28)44)43(27)33-30-29(48-38(7,8)49-30)26(47-33)21-46-35(45)50-37(4,5)6/h9-10,12-13,15-16,18-19,26,29-30,33H,21H2,1-8H3,(H3,39,41,42,44)/t26-,29-,30-,33-/m1/s1
InChIKeyLPLHUWUKDYJCLK-FTBITJBVSA-N
XLogP5.17
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate with MolForge

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
[(4R,6R,6aR)-4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;9-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-8-bromo-1H-purin-6-one;2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[(2R,3S,4R,5R)-5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
CID 161087936
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate
CID 135874120
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate
CID 137098977
2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one
CID 143522342
tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate
CID 170902245
[[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873740
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 135459447
[(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 154717369

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate (CID 177459049) is [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate is CC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2c(C#Cc3ccc(C#Cc4ccc(C(C)(C)C)cc4)cc3)nc3c(=O)[nH]c(N)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate?
The InChIKey is LPLHUWUKDYJCLK-FTBITJBVSA-N. The full InChI is InChI=1S/C38H41N5O7/c1-36(2,3)25-18-15-24(16-19-25)14-11-22-9-12-23(13-10-22)17-20-27-40-28-31(41-34(39)42-32(28)44)43(27)33-30-29(48-38(7,8)49-30)26(47-33)21-46-35(45)50-37(4,5)6/h9-10,12-13,15-16,18-19,26,29-30,33H,21H2,1-8H3,(H3,39,41,42,44)/t26-,29-,30-,33-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate?
[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate has a molecular weight of 679.77 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate is sourced from PubChem (CID 177459049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).