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

C18H27N7O7S — CID 134953699

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(CC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)S(N)(=O)=O
InChIInChI=1S/C18H27N7O7S/c1-17(2,3)32-16(26)25(33(20,27)28)6-9-11-12(31-18(4,5)30-11)15(29-9)24-8-23-10-13(19)21-7-22-14(10)24/h7-9,11-12,15H,6H2,1-5H3,(H2,19,21,22)(H2,20,27,28)
InChIKeyYDUMMMXHBCZMFG-UHFFFAOYSA-N
MW485.52 g/mol
LogP0.27
Rot. Bonds4

About 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

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 (PubChem CID 134953699) has the molecular formula C18H27N7O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134953699
Molecular FormulaC18H27N7O7S
Molecular Weight485.52 g/mol
Exact Mass485.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(CC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)S(N)(=O)=O
InChIInChI=1S/C18H27N7O7S/c1-17(2,3)32-16(26)25(33(20,27)28)6-9-11-12(31-18(4,5)30-11)15(29-9)24-8-23-10-13(19)21-7-22-14(10)24/h7-9,11-12,15H,6H2,1-5H3,(H2,19,21,22)(H2,20,27,28)
InChIKeyYDUMMMXHBCZMFG-UHFFFAOYSA-N
XLogP0.27
TPSA187.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-methylbutan-2-yl]carbamic acid
CID 67973684
ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
CID 58918734
5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
CID 67989010
5-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]-5-oxopentanoic acid
CID 67975495
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989193
N'-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-ethylethane-1,2-diamine
CID 67989170
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
O-[4-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]butyl]hydroxylamine
CID 25231649
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
ethyl 5-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]pentanoate
CID 67975278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(CC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)S(N)(=O)=O.
What is the InChIKey of 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?
The InChIKey is YDUMMMXHBCZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O7S/c1-17(2,3)32-16(26)25(33(20,27)28)6-9-11-12(31-18(4,5)30-11)15(29-9)24-8-23-10-13(19)21-7-22-14(10)24/h7-9,11-12,15H,6H2,1-5H3,(H2,19,21,22)(H2,20,27,28).
What are the key properties of 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?
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 has a molecular weight of 485.52 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134953699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).