9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine

C14H18N8O3 — CID 20669897

IUPAC9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine
SMILESCNc1ncnc2c1ncn2C1OC(CN=[N+]=[N-])C2OC(C)(C)OC21
InChIInChI=1S/C14H18N8O3/c1-14(2)24-9-7(4-20-21-15)23-13(10(9)25-14)22-6-19-8-11(16-3)17-5-18-12(8)22/h5-7,9-10,13H,4H2,1-3H3,(H,16,17,18)
InChIKeyFLSFMLMIQBUCHW-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.60
Rot. Bonds4

About 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine

9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine (PubChem CID 20669897) has the molecular formula C14H18N8O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine.

Molecular Properties

Compound Name9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine
PubChem CID20669897
Molecular FormulaC14H18N8O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine
SMILESCNc1ncnc2c1ncn2C1OC(CN=[N+]=[N-])C2OC(C)(C)OC21
InChIInChI=1S/C14H18N8O3/c1-14(2)24-9-7(4-20-21-15)23-13(10(9)25-14)22-6-19-8-11(16-3)17-5-18-12(8)22/h5-7,9-10,13H,4H2,1-3H3,(H,16,17,18)
InChIKeyFLSFMLMIQBUCHW-UHFFFAOYSA-N
XLogP1.60
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylimino-iminoazanium
CID 6332755
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(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
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
7-[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 10504781
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
9-[(4R,6R,6aR)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 87847099
9-[(4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618548
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697

Frequently Asked Questions

What is the IUPAC name of 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine?
The IUPAC name of 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine (CID 20669897) is 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine.
What is the SMILES notation for 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine?
The canonical SMILES for 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine is CNc1ncnc2c1ncn2C1OC(CN=[N+]=[N-])C2OC(C)(C)OC21.
What is the InChIKey of 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine?
The InChIKey is FLSFMLMIQBUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8O3/c1-14(2)24-9-7(4-20-21-15)23-13(10(9)25-14)22-6-19-8-11(16-3)17-5-18-12(8)22/h5-7,9-10,13H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine?
9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine has a molecular weight of 346.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpurin-6-amine is sourced from PubChem (CID 20669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).