tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate

C28H40N6O7 — CID 67552774

IUPACtert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)OC(C)(C)C)nc2c1ncn2[C@@H]1CC[C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C28H40N6O7/c1-26(2,3)39-23(36)21-30-20(32-24(37)40-27(4,5)6)19-22(31-21)33(14-29-19)16-11-10-15-12-17(16)34(18(35)13-15)25(38)41-28(7,8)9/h14-17H,10-13H2,1-9H3,(H,30,31,32,37)/t15-,16-,17-/m1/s1
InChIKeyWUUHBHFFONFSAR-BRWVUGGUSA-N
MW572.66 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate

tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate (PubChem CID 67552774) has the molecular formula C28H40N6O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate
PubChem CID67552774
Molecular FormulaC28H40N6O7
Molecular Weight572.66 g/mol
Exact Mass572.30
IUPAC Nametert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)OC(C)(C)C)nc2c1ncn2[C@@H]1CC[C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C28H40N6O7/c1-26(2,3)39-23(36)21-30-20(32-24(37)40-27(4,5)6)19-22(31-21)33(14-29-19)16-11-10-15-12-17(16)34(18(35)13-15)25(38)41-28(7,8)9/h14-17H,10-13H2,1-9H3,(H,30,31,32,37)/t15-,16-,17-/m1/s1
InChIKeyWUUHBHFFONFSAR-BRWVUGGUSA-N
XLogP5.01
TPSA154.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 91216089
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 66630908
tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 175676819
tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
CID 166645589
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 167534495
tert-butyl N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
CID 141287875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate (CID 67552774) is tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate is CC(C)(C)OC(=O)Nc1nc(C(=O)OC(C)(C)C)nc2c1ncn2[C@@H]1CC[C@H]2CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C2.
What is the InChIKey of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate?
The InChIKey is WUUHBHFFONFSAR-BRWVUGGUSA-N. The full InChI is InChI=1S/C28H40N6O7/c1-26(2,3)39-23(36)21-30-20(32-24(37)40-27(4,5)6)19-22(31-21)33(14-29-19)16-11-10-15-12-17(16)34(18(35)13-15)25(38)41-28(7,8)9/h14-17H,10-13H2,1-9H3,(H,30,31,32,37)/t15-,16-,17-/m1/s1.
What are the key properties of tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate?
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate is sourced from PubChem (CID 67552774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).