tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate

C24H37N7O5 — CID 130418527

IUPACtert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H37N7O5/c1-23(2,3)36-22(32)26-9-8-14-7-6-10-30(14)11-15-17-18(35-24(4,5)34-17)21(33-15)31-13-29-16-19(25)27-12-28-20(16)31/h12-15,17-18,21H,6-11H2,1-5H3,(H,26,32)(H2,25,27,28)/t14-,15-,17-,18-,21-/m1/s1
InChIKeyVEGZPQKCBYQLQJ-SQDDPSDBSA-N
MW503.60 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate (PubChem CID 130418527) has the molecular formula C24H37N7O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate
PubChem CID130418527
Molecular FormulaC24H37N7O5
Molecular Weight503.60 g/mol
Exact Mass503.29
IUPAC Nametert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C24H37N7O5/c1-23(2,3)36-22(32)26-9-8-14-7-6-10-30(14)11-15-17-18(35-24(4,5)34-17)21(33-15)31-13-29-16-19(25)27-12-28-20(16)31/h12-15,17-18,21H,6-11H2,1-5H3,(H,26,32)(H2,25,27,28)/t14-,15-,17-,18-,21-/m1/s1
InChIKeyVEGZPQKCBYQLQJ-SQDDPSDBSA-N
XLogP2.21
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3R)-4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]morpholin-3-yl]methyl]carbamate
CID 130418559
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
[(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
tritert-butyl 10-[2-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 129021879
(2S,4S)-4-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91534834
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-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
tert-butyl N-[(2R)-4-[[(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-propylamino]-1-phenylbutan-2-yl]carbamate
CID 66805534
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate (CID 130418527) is tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is VEGZPQKCBYQLQJ-SQDDPSDBSA-N. The full InChI is InChI=1S/C24H37N7O5/c1-23(2,3)36-22(32)26-9-8-14-7-6-10-30(14)11-15-17-18(35-24(4,5)34-17)21(33-15)31-13-29-16-19(25)27-12-28-20(16)31/h12-15,17-18,21H,6-11H2,1-5H3,(H,26,32)(H2,25,27,28)/t14-,15-,17-,18-,21-/m1/s1.
What are the key properties of tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(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]methyl]pyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 130418527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).