[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate

C29H35N7O7 — CID 118915660

IUPAC[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CC(CCN1C(=O)c3ccccc3C1=O)(OC(N)=O)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C29H35N7O7/c1-27(2,3)29(43-26(31)39,10-11-35-23(37)15-8-6-7-9-16(15)24(35)38)12-17-19-20(42-28(4,5)41-19)25(40-17)36-14-34-18-21(30)32-13-33-22(18)36/h6-9,13-14,17,19-20,25H,10-12H2,1-5H3,(H2,31,39)(H2,30,32,33)/t17-,19-,20-,25-,29?/m1/s1
InChIKeyNVEFQAOQTXOIMO-DOJBUSBUSA-N
MW593.64 g/mol
LogP2.78
Rot. Bonds7

About [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate

[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate (PubChem CID 118915660) has the molecular formula C29H35N7O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate.

Molecular Properties

Compound Name[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate
PubChem CID118915660
Molecular FormulaC29H35N7O7
Molecular Weight593.64 g/mol
Exact Mass593.26
IUPAC Name[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CC(CCN1C(=O)c3ccccc3C1=O)(OC(N)=O)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C29H35N7O7/c1-27(2,3)29(43-26(31)39,10-11-35-23(37)15-8-6-7-9-16(15)24(35)38)12-17-19-20(42-28(4,5)41-19)25(40-17)36-14-34-18-21(30)32-13-33-22(18)36/h6-9,13-14,17,19-20,25H,10-12H2,1-5H3,(H2,31,39)(H2,30,32,33)/t17-,19-,20-,25-,29?/m1/s1
InChIKeyNVEFQAOQTXOIMO-DOJBUSBUSA-N
XLogP2.78
TPSA187.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(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]prop-2-enyl]isoindole-1,3-dione
CID 91266550
[(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
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
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
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989193
[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]methyl-methylamino]-2-methylbutan-2-yl]carbamic acid
CID 67973684
2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 167704307
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
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
[(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-[(E)-benzylideneamino]carbamate
CID 10527663
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350

Frequently Asked Questions

What is the IUPAC name of [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate?
The IUPAC name of [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate (CID 118915660) is [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate.
What is the SMILES notation for [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate?
The canonical SMILES for [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CC(CCN1C(=O)c3ccccc3C1=O)(OC(N)=O)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate?
The InChIKey is NVEFQAOQTXOIMO-DOJBUSBUSA-N. The full InChI is InChI=1S/C29H35N7O7/c1-27(2,3)29(43-26(31)39,10-11-35-23(37)15-8-6-7-9-16(15)24(35)38)12-17-19-20(42-28(4,5)41-19)25(40-17)36-14-34-18-21(30)32-13-33-22(18)36/h6-9,13-14,17,19-20,25H,10-12H2,1-5H3,(H2,31,39)(H2,30,32,33)/t17-,19-,20-,25-,29?/m1/s1.
What are the key properties of [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate?
[3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate has a molecular weight of 593.64 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(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]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate is sourced from PubChem (CID 118915660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).