tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H33N5O6 — CID 58451192

IUPACtert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1=C[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H33N5O6/c1-13-10-14(17-16(13)32-24(8,9)33-17)28-12-27-15-18(28)25-11-26-19(15)29(20(30)34-22(2,3)4)21(31)35-23(5,6)7/h10-12,14,16-17H,1-9H3/t14-,16-,17+/m1/s1
InChIKeySZJMGXNTLIETPE-OIISXLGYSA-N
MW487.56 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58451192) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58451192
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Nametert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1=C[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H33N5O6/c1-13-10-14(17-16(13)32-24(8,9)33-17)28-12-27-15-18(28)25-11-26-19(15)29(20(30)34-22(2,3)4)21(31)35-23(5,6)7/h10-12,14,16-17H,1-9H3/t14-,16-,17+/m1/s1
InChIKeySZJMGXNTLIETPE-OIISXLGYSA-N
XLogP4.52
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
CID 102427607
9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 67400704
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 164935162
tert-butyl N-[1-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167562141
tert-butyl N-[1-[(3aR,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155738602
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
tert-butyl N-[9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141214551
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
tert-butyl N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-sulfamoylcarbamate
CID 134953699
tert-butyl N-[1-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 155399489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58451192) is tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1=C[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SZJMGXNTLIETPE-OIISXLGYSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-13-10-14(17-16(13)32-24(8,9)33-17)28-12-27-15-18(28)25-11-26-19(15)29(20(30)34-22(2,3)4)21(31)35-23(5,6)7/h10-12,14,16-17H,1-9H3/t14-,16-,17+/m1/s1.
What are the key properties of tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58451192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).