1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea

C28H40N8O4 — CID 67973751

IUPAC1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
SMILESCN(CCCN(C(N)=O)c1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C28H40N8O4/c1-27(2,3)17-8-10-18(11-9-17)35(26(30)37)13-7-12-34(6)14-19-21-22(40-28(4,5)39-21)25(38-19)36-16-33-20-23(29)31-15-32-24(20)36/h8-11,15-16,19,21-22,25H,7,12-14H2,1-6H3,(H2,30,37)(H2,29,31,32)/t19-,21-,22-,25-/m1/s1
InChIKeyXROVJKRTZSAJBU-PTGPVQHPSA-N
MW552.68 g/mol
LogP3.03
Rot. Bonds8

About 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea

1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea (PubChem CID 67973751) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
PubChem CID67973751
Molecular FormulaC28H40N8O4
Molecular Weight552.68 g/mol
Exact Mass552.32
IUPAC Name1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
SMILESCN(CCCN(C(N)=O)c1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C28H40N8O4/c1-27(2,3)17-8-10-18(11-9-17)35(26(30)37)13-7-12-34(6)14-19-21-22(40-28(4,5)39-21)25(38-19)36-16-33-20-23(29)31-15-32-24(20)36/h8-11,15-16,19,21-22,25H,7,12-14H2,1-6H3,(H2,30,37)(H2,29,31,32)/t19-,21-,22-,25-/m1/s1
InChIKeyXROVJKRTZSAJBU-PTGPVQHPSA-N
XLogP3.03
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea with MolForge

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Related Compounds

6-[[(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]-N-(4-tert-butylphenyl)hexanamide
CID 159176603
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
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
5-[[(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]pentanoic acid
CID 67989010
[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
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
O-[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]butyl]hydroxylamine
CID 25231649
N'-[[(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]-N,N'-dimethylethane-1,2-diamine
CID 67989120
1-[3-[[(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]propyl]-3-(4-tert-butyl-3-fluorophenyl)urea
CID 86702417
ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
CID 58918734
[(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
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]methyl]-N'-ethylethane-1,2-diamine
CID 67989170

Frequently Asked Questions

What is the IUPAC name of 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea (CID 67973751) is 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea is CN(CCCN(C(N)=O)c1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea?
The InChIKey is XROVJKRTZSAJBU-PTGPVQHPSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-27(2,3)17-8-10-18(11-9-17)35(26(30)37)13-7-12-34(6)14-19-21-22(40-28(4,5)39-21)25(38-19)36-16-33-20-23(29)31-15-32-24(20)36/h8-11,15-16,19,21-22,25H,7,12-14H2,1-6H3,(H2,30,37)(H2,29,31,32)/t19-,21-,22-,25-/m1/s1.
What are the key properties of 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea?
1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea has a molecular weight of 552.68 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67973751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).