tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate

C20H30N6O7S — CID 165065183

IUPACtert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)S(C)(=O)=O
InChIInChI=1S/C20H30N6O7S/c1-19(2,3)33-18(27)24-15-12-16(22-9-21-15)26(10-23-12)17-14-13(31-20(4,5)32-14)11(30-17)8-25(6)34(7,28)29/h9-11,13-14,17H,8H2,1-7H3,(H,21,22,24,27)/t11-,13-,14-,17-/m1/s1
InChIKeySAOCEACCXUQINS-LSCFUAHRSA-N
MW498.56 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate

tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate (PubChem CID 165065183) has the molecular formula C20H30N6O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
PubChem CID165065183
Molecular FormulaC20H30N6O7S
Molecular Weight498.56 g/mol
Exact Mass498.19
IUPAC Nametert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)S(C)(=O)=O
InChIInChI=1S/C20H30N6O7S/c1-19(2,3)33-18(27)24-15-12-16(22-9-21-15)26(10-23-12)17-14-13(31-20(4,5)32-14)11(30-17)8-25(6)34(7,28)29/h9-11,13-14,17H,8H2,1-7H3,(H,21,22,24,27)/t11-,13-,14-,17-/m1/s1
InChIKeySAOCEACCXUQINS-LSCFUAHRSA-N
XLogP1.48
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
tert-butyl (2S)-4-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156706669
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
9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate
CID 167460996
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
tert-butyl N-[(1R,4R)-4-[[(3aR,4R,6S,6aS)-4-(6-formamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]cyclopent-2-en-1-yl]oxycarbamate
CID 10415110
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate (CID 165065183) is tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate is CN(C[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?
The InChIKey is SAOCEACCXUQINS-LSCFUAHRSA-N. The full InChI is InChI=1S/C20H30N6O7S/c1-19(2,3)33-18(27)24-15-12-16(22-9-21-15)26(10-23-12)17-14-13(31-20(4,5)32-14)11(30-17)8-25(6)34(7,28)29/h9-11,13-14,17H,8H2,1-7H3,(H,21,22,24,27)/t11-,13-,14-,17-/m1/s1.
What are the key properties of tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate has a molecular weight of 498.56 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate is sourced from PubChem (CID 165065183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).