9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C16H22N6O3 — CID 123895142

IUPAC9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCC(C)/N=C/C1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C16H22N6O3/c1-8(2)18-5-9-11-12(25-16(3,4)24-11)15(23-9)22-7-21-10-13(17)19-6-20-14(10)22/h5-9,11-12,15H,1-4H3,(H2,17,19,20)/b18-5+
InChIKeyKEDSYCBEURZBHK-BLLMUTORSA-N
MW346.39 g/mol
LogP1.31
Rot. Bonds3

About 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 123895142) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID123895142
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCC(C)/N=C/C1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C16H22N6O3/c1-8(2)18-5-9-11-12(25-16(3,4)24-11)15(23-9)22-7-21-10-13(17)19-6-20-14(10)22/h5-9,11-12,15H,1-4H3,(H2,17,19,20)/b18-5+
InChIKeyKEDSYCBEURZBHK-BLLMUTORSA-N
XLogP1.31
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(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
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
[(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
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
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
(2S)-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]-2-hydroxyacetic acid
CID 97305094
(2R)-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]-2-hydroxyacetamide
CID 10641578
(1S)-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]prop-2-yn-1-ol
CID 10496708
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 123895142) is 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC(C)/N=C/C1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12.
What is the InChIKey of 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is KEDSYCBEURZBHK-BLLMUTORSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-8(2)18-5-9-11-12(25-16(3,4)24-11)15(23-9)22-7-21-10-13(17)19-6-20-14(10)22/h5-9,11-12,15H,1-4H3,(H2,17,19,20)/b18-5+.
What are the key properties of 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 346.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 123895142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).