1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea

C30H44N8O4 — CID 123897662

IUPAC1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CC1OCC2(n3cnc4c(N)ncnc43)OC(C)(C)OC12)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H44N8O4/c1-27(2,3)19-9-11-20(12-10-19)36-26(39)32-14-28(4,5)15-37(8)13-21-23-30(16-40-21,42-29(6,7)41-23)38-18-35-22-24(31)33-17-34-25(22)38/h9-12,17-18,21,23H,13-16H2,1-8H3,(H2,31,33,34)(H2,32,36,39)
InChIKeyAQUHJQSGSTXMPL-UHFFFAOYSA-N
MW580.73 g/mol
LogP3.69
Rot. Bonds8

About 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea

1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123897662) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea
PubChem CID123897662
Molecular FormulaC30H44N8O4
Molecular Weight580.73 g/mol
Exact Mass580.35
IUPAC Name1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CC1OCC2(n3cnc4c(N)ncnc43)OC(C)(C)OC12)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H44N8O4/c1-27(2,3)19-9-11-20(12-10-19)36-26(39)32-14-28(4,5)15-37(8)13-21-23-30(16-40-21,42-29(6,7)41-23)38-18-35-22-24(31)33-17-34-25(22)38/h9-12,17-18,21,23H,13-16H2,1-8H3,(H2,31,33,34)(H2,32,36,39)
InChIKeyAQUHJQSGSTXMPL-UHFFFAOYSA-N
XLogP3.69
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea with MolForge

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Related Compounds

1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea
CID 123248652
1-[2-[[(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]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 123246922
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123392733
1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 123354607
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123946470
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 67812900
N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
CID 67973266
1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 129136714
1-[3-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973642
2-[[(3aR,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]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea (CID 123897662) is 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea is CN(CC1OCC2(n3cnc4c(N)ncnc43)OC(C)(C)OC12)CC(C)(C)CNC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is AQUHJQSGSTXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O4/c1-27(2,3)19-9-11-20(12-10-19)36-26(39)32-14-28(4,5)15-37(8)13-21-23-30(16-40-21,42-29(6,7)41-23)38-18-35-22-24(31)33-17-34-25(22)38/h9-12,17-18,21,23H,13-16H2,1-8H3,(H2,31,33,34)(H2,32,36,39).
What are the key properties of 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 580.73 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123897662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).