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

C29H30N6O9S — CID 158763970

IUPACbenzyl 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
SMILESCC1(C)OC2[C@@H](COS(=O)(=O)NC(=O)c3ccccc3NC(=O)OCc3ccccc3)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1
InChIInChI=1S/C29H30N6O9S/c1-29(2)43-23-21(42-27(24(23)44-29)35-16-32-22-19(30)12-13-31-25(22)35)15-41-45(38,39)34-26(36)18-10-6-7-11-20(18)33-28(37)40-14-17-8-4-3-5-9-17/h3-13,16,21,23-24,27H,14-15H2,1-2H3,(H2,30,31)(H,33,37)(H,34,36)/t21-,23?,24+,27-/m1/s1
InChIKeyPSAFVUKYTFGGSJ-UOXSXUMGSA-N
MW638.66 g/mol
LogP2.87
Rot. Bonds9

About 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

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 (PubChem CID 158763970) has the molecular formula C29H30N6O9S and a molecular weight of 638.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158763970
Molecular FormulaC29H30N6O9S
Molecular Weight638.66 g/mol
Exact Mass638.18
IUPAC Namebenzyl 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
SMILESCC1(C)OC2[C@@H](COS(=O)(=O)NC(=O)c3ccccc3NC(=O)OCc3ccccc3)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1
InChIInChI=1S/C29H30N6O9S/c1-29(2)43-23-21(42-27(24(23)44-29)35-16-32-22-19(30)12-13-31-25(22)35)15-41-45(38,39)34-26(36)18-10-6-7-11-20(18)33-28(37)40-14-17-8-4-3-5-9-17/h3-13,16,21,23-24,27H,14-15H2,1-2H3,(H2,30,31)(H,33,37)(H,34,36)/t21-,23?,24+,27-/m1/s1
InChIKeyPSAFVUKYTFGGSJ-UOXSXUMGSA-N
XLogP2.87
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 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
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
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
[(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
[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 158543442
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
dibenzyl 2-[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]-3-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 23254999
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 140848348
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2[C@@H](COS(=O)(=O)NC(=O)c3ccccc3NC(=O)OCc3ccccc3)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is PSAFVUKYTFGGSJ-UOXSXUMGSA-N. The full InChI is InChI=1S/C29H30N6O9S/c1-29(2)43-23-21(42-27(24(23)44-29)35-16-32-22-19(30)12-13-31-25(22)35)15-41-45(38,39)34-26(36)18-10-6-7-11-20(18)33-28(37)40-14-17-8-4-3-5-9-17/h3-13,16,21,23-24,27H,14-15H2,1-2H3,(H2,30,31)(H,33,37)(H,34,36)/t21-,23?,24+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.66 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158763970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).