[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid

C28H39N7O5 — CID 67973743

IUPAC[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid
SMILESCCC([C@@H](C)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H39N7O5/c1-6-19(34(27(36)37)13-18-10-8-7-9-11-18)17(2)12-33(5)14-20-22-23(40-28(3,4)39-22)26(38-20)35-16-32-21-24(29)30-15-31-25(21)35/h7-11,15-17,19-20,22-23,26H,6,12-14H2,1-5H3,(H,36,37)(H2,29,30,31)/t17-,19?,20+,22+,23+,26+/m0/s1
InChIKeyWCELJUVYNDGTSM-YBXSQNJBSA-N
MW553.66 g/mol
LogP3.35
Rot. Bonds10

About [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid

[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid (PubChem CID 67973743) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid
PubChem CID67973743
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Name[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid
SMILESCCC([C@@H](C)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H39N7O5/c1-6-19(34(27(36)37)13-18-10-8-7-9-11-18)17(2)12-33(5)14-20-22-23(40-28(3,4)39-22)26(38-20)35-16-32-21-24(29)30-15-31-25(21)35/h7-11,15-17,19-20,22-23,26H,6,12-14H2,1-5H3,(H,36,37)(H2,29,30,31)/t17-,19?,20+,22+,23+,26+/m0/s1
InChIKeyWCELJUVYNDGTSM-YBXSQNJBSA-N
XLogP3.35
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid with MolForge

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Related Compounds

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
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
benzyl 3-[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-propan-2-ylamino]cyclobutyl]propanoate
CID 67774489
[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
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
5-[[(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-propan-2-ylamino]-5-oxopentanoic acid
CID 67975495
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
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
ethyl 5-[[(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-propan-2-ylamino]pentanoate
CID 67975278
3-[3-[[(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-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
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
ethyl 3-[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]cyclobutyl]propanoate
CID 67774466

Frequently Asked Questions

What is the IUPAC name of [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid?
The IUPAC name of [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid (CID 67973743) is [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid is CCC([C@@H](C)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid?
The InChIKey is WCELJUVYNDGTSM-YBXSQNJBSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-6-19(34(27(36)37)13-18-10-8-7-9-11-18)17(2)12-33(5)14-20-22-23(40-28(3,4)39-22)26(38-20)35-16-32-21-24(29)30-15-31-25(21)35/h7-11,15-17,19-20,22-23,26H,6,12-14H2,1-5H3,(H,36,37)(H2,29,30,31)/t17-,19?,20+,22+,23+,26+/m0/s1.
What are the key properties of [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid?
[(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid has a molecular weight of 553.66 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-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-methylamino]-2-methylpentan-3-yl]-benzylcarbamic acid is sourced from PubChem (CID 67973743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).