[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione

C20H31N5O10S — CID 11720743

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C12H21NO8S.C8H10N4O2/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h7-9H,5-6H2,1-4H3,(H2,13,14,15);4H,1-3H3/t7-,8-,9+,12+;/m1./s1
InChIKeyRKZUUQJGXLOZGP-WGAVTJJLSA-N
MW533.56 g/mol
LogP-1.42
Rot. Bonds3

About [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione (PubChem CID 11720743) has the molecular formula C20H31N5O10S and a molecular weight of 533.56 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione
PubChem CID11720743
Molecular FormulaC20H31N5O10S
Molecular Weight533.56 g/mol
Exact Mass533.18
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C12H21NO8S.C8H10N4O2/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h7-9H,5-6H2,1-4H3,(H2,13,14,15);4H,1-3H3/t7-,8-,9+,12+;/m1./s1
InChIKeyRKZUUQJGXLOZGP-WGAVTJJLSA-N
XLogP-1.42
TPSA177.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate
CID 146807808
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
CID 142923351
(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
CID 5331
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 58649054
2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 91302922
1,3,7-trimethylpurine-2,6-dione
CID 131953138
4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
CID 10071051
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione (CID 11720743) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is RKZUUQJGXLOZGP-WGAVTJJLSA-N. The full InChI is InChI=1S/C12H21NO8S.C8H10N4O2/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h7-9H,5-6H2,1-4H3,(H2,13,14,15);4H,1-3H3/t7-,8-,9+,12+;/m1./s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione?
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 533.56 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 11720743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).