9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine

C18H25N5O3 — CID 56945638

IUPAC9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine
SMILESCCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H25N5O3/c1-4-5-6-7-8-12-22-13-15(19)20-10-21-16(13)23(12)17-14-11(9-24-17)25-18(2,3)26-14/h7-8,10-11,14,17H,4-6,9H2,1-3H3,(H2,19,20,21)/b8-7+/t11-,14-,17-/m1/s1
InChIKeyVZDBPDUUZSSBES-RFJHDPNMSA-N
MW359.43 g/mol
LogP2.66
Rot. Bonds5

About 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine

9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine (PubChem CID 56945638) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine
PubChem CID56945638
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine
SMILESCCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H25N5O3/c1-4-5-6-7-8-12-22-13-15(19)20-10-21-16(13)23(12)17-14-11(9-24-17)25-18(2,3)26-14/h7-8,10-11,14,17H,4-6,9H2,1-3H3,(H2,19,20,21)/b8-7+/t11-,14-,17-/m1/s1
InChIKeyVZDBPDUUZSSBES-RFJHDPNMSA-N
XLogP2.66
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine with MolForge

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Related Compounds

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CID 92533999
9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 10690980
9-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
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9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
CID 87510622
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CID 58637982
6-amino-9-[2,2-dimethyl-6-[[4-[[9,13,32-tris[[1-[[4-(6-amino-8-sulfanylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methoxy]-18,22,26,30-tetra(undecyl)-3,7,11,15-tetraoxanonacyclo[15.13.1.12,16.04,29.06,27.08,25.010,23.012,21.014,19]dotriaconta-1(31),2(32),4,6(27),8,10(23),12(21),13,16,19,24,28-dodecaen-5-yl]oxymethyl]triazol-1-yl]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purine-8-thiol
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8-bromo-9-butylpurin-6-amine
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[(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
(1R)-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]butan-1-ol
CID 101333361

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine (CID 56945638) is 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine is CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine?
The InChIKey is VZDBPDUUZSSBES-RFJHDPNMSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-4-5-6-7-8-12-22-13-15(19)20-10-21-16(13)23(12)17-14-11(9-24-17)25-18(2,3)26-14/h7-8,10-11,14,17H,4-6,9H2,1-3H3,(H2,19,20,21)/b8-7+/t11-,14-,17-/m1/s1.
What are the key properties of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine?
9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine has a molecular weight of 359.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[(E)-hex-1-enyl]purin-6-amine is sourced from PubChem (CID 56945638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).