[(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

C20H21ClN6O8S — CID 25041917

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-(4-chloro-2-hydroxybenzoyl)sulfamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccc(Cl)cc1O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H21ClN6O8S/c1-20(2)34-14-12(6-32-36(30,31)26-18(29)10-4-3-9(21)5-11(10)28)33-19(15(14)35-20)27-8-25-13-16(22)23-7-24-17(13)27/h3-5,7-8,12,14-15,19,28H,6H2,1-2H3,(H,26,29)(H2,22,23,24)/t12-,14-,15-,19-/m1/s1
InChIKeyZJVLHQGVAVMZKH-QEPJRFBGSA-N
MW540.94 g/mol
LogP0.88
Rot. Bonds6

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-(4-chloro-2-hydroxybenzoyl)sulfamate

[(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 (PubChem CID 25041917) has the molecular formula C20H21ClN6O8S and a molecular weight of 540.94 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-(4-chloro-2-hydroxybenzoyl)sulfamate.

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-(4-chloro-2-hydroxybenzoyl)sulfamate
PubChem CID25041917
Molecular FormulaC20H21ClN6O8S
Molecular Weight540.94 g/mol
Exact Mass540.08
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-(4-chloro-2-hydroxybenzoyl)sulfamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccc(Cl)cc1O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H21ClN6O8S/c1-20(2)34-14-12(6-32-36(30,31)26-18(29)10-4-3-9(21)5-11(10)28)33-19(15(14)35-20)27-8-25-13-16(22)23-7-24-17(13)27/h3-5,7-8,12,14-15,19,28H,6H2,1-2H3,(H,26,29)(H2,22,23,24)/t12-,14-,15-,19-/m1/s1
InChIKeyZJVLHQGVAVMZKH-QEPJRFBGSA-N
XLogP0.88
TPSA190.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-(4-chloro-2-hydroxybenzoyl)sulfamate 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-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
CID 25047762
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(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
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
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
CID 145288636
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
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

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-(4-chloro-2-hydroxybenzoyl)sulfamate?
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-(4-chloro-2-hydroxybenzoyl)sulfamate (CID 25041917) 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-(4-chloro-2-hydroxybenzoyl)sulfamate.
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-(4-chloro-2-hydroxybenzoyl)sulfamate?
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-(4-chloro-2-hydroxybenzoyl)sulfamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccc(Cl)cc1O)O[C@H]2n1cnc2c(N)ncnc21.
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-(4-chloro-2-hydroxybenzoyl)sulfamate?
The InChIKey is ZJVLHQGVAVMZKH-QEPJRFBGSA-N. The full InChI is InChI=1S/C20H21ClN6O8S/c1-20(2)34-14-12(6-32-36(30,31)26-18(29)10-4-3-9(21)5-11(10)28)33-19(15(14)35-20)27-8-25-13-16(22)23-7-24-17(13)27/h3-5,7-8,12,14-15,19,28H,6H2,1-2H3,(H,26,29)(H2,22,23,24)/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-(4-chloro-2-hydroxybenzoyl)sulfamate?
[(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 has a molecular weight of 540.94 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 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-(4-chloro-2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 25041917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).