[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine

C26H36ClN7O7S — CID 25047762

IUPAC[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccccc1Cl)O[C@H]2n1cnc2c(N)ncnc21.CCN(CC)CC
InChIInChI=1S/C20H21ClN6O7S.C6H15N/c1-20(2)33-14-12(7-31-35(29,30)26-18(28)10-5-3-4-6-11(10)21)32-19(15(14)34-20)27-9-25-13-16(22)23-8-24-17(13)27;1-4-7(5-2)6-3/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H,26,28)(H2,22,23,24);4-6H2,1-3H3/t12-,14-,15-,19-;/m1./s1
InChIKeyJYUZRTJVVBTECV-CAUXPVPNSA-N
MW626.14 g/mol
LogP2.52
Rot. Bonds9

About [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine

[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 25047762) has the molecular formula C26H36ClN7O7S and a molecular weight of 626.14 g/mol. Its IUPAC name is [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
PubChem CID25047762
Molecular FormulaC26H36ClN7O7S
Molecular Weight626.14 g/mol
Exact Mass625.21
IUPAC Name[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccccc1Cl)O[C@H]2n1cnc2c(N)ncnc21.CCN(CC)CC
InChIInChI=1S/C20H21ClN6O7S.C6H15N/c1-20(2)33-14-12(7-31-35(29,30)26-18(28)10-5-3-4-6-11(10)21)32-19(15(14)34-20)27-9-25-13-16(22)23-8-24-17(13)27;1-4-7(5-2)6-3/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H,26,28)(H2,22,23,24);4-6H2,1-3H3/t12-,14-,15-,19-;/m1./s1
InChIKeyJYUZRTJVVBTECV-CAUXPVPNSA-N
XLogP2.52
TPSA173.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.14
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine with MolForge

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Related Compounds

[(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-(2-chlorobenzoyl)sulfamate
CID 25047763
[(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-(4-chloro-2-hydroxybenzoyl)sulfamate
CID 25041917
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
CID 87366979
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
benzyl N-[2-[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyl]phenyl]carbamate
CID 158763970
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
benzyl 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]methylsulfamoyl]carbamate
CID 18665945
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
tert-butyl N-[(2R)-1-[[(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]methoxysulfonylamino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 137333459
[(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

Frequently Asked Questions

What is the IUPAC name of [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine?
The IUPAC name of [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine (CID 25047762) is [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccccc1Cl)O[C@H]2n1cnc2c(N)ncnc21.CCN(CC)CC.
What is the InChIKey of [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine?
The InChIKey is JYUZRTJVVBTECV-CAUXPVPNSA-N. The full InChI is InChI=1S/C20H21ClN6O7S.C6H15N/c1-20(2)33-14-12(7-31-35(29,30)26-18(28)10-5-3-4-6-11(10)21)32-19(15(14)34-20)27-9-25-13-16(22)23-8-24-17(13)27;1-4-7(5-2)6-3/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H,26,28)(H2,22,23,24);4-6H2,1-3H3/t12-,14-,15-,19-;/m1./s1.
What are the key properties of [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine?
[(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 626.14 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 25047762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).