9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine

C15H18N8O3 — CID 164935027

IUPAC9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(N)ncnc43)OC3(CC(N=[N+]=[N-])C3)[C@H]2O1
InChIInChI=1S/C15H18N8O3/c1-14(2)24-9-10(25-14)15(3-7(4-15)21-22-17)26-13(9)23-6-20-8-11(16)18-5-19-12(8)23/h5-7,9-10,13H,3-4H2,1-2H3,(H2,16,18,19)/t7?,9-,10+,13-,15?/m1/s1
InChIKeyFDIHGLAADZITEI-WHUPWLBISA-N
MW358.36 g/mol
LogP1.67
Rot. Bonds2

About 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine

9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine (PubChem CID 164935027) has the molecular formula C15H18N8O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
PubChem CID164935027
Molecular FormulaC15H18N8O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(N)ncnc43)OC3(CC(N=[N+]=[N-])C3)[C@H]2O1
InChIInChI=1S/C15H18N8O3/c1-14(2)24-9-10(25-14)15(3-7(4-15)21-22-17)26-13(9)23-6-20-8-11(16)18-5-19-12(8)23/h5-7,9-10,13H,3-4H2,1-2H3,(H2,16,18,19)/t7?,9-,10+,13-,15?/m1/s1
InChIKeyFDIHGLAADZITEI-WHUPWLBISA-N
XLogP1.67
TPSA146.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.67
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-[(6R,6aS)-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
CID 167591593
[(4S,6aS)-6-(6-aminopurin-9-yl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 164935277
[(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-[(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
[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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine?
The IUPAC name of 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine (CID 164935027) is 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine?
The canonical SMILES for 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine is CC1(C)O[C@H]2[C@H](n3cnc4c(N)ncnc43)OC3(CC(N=[N+]=[N-])C3)[C@H]2O1.
What is the InChIKey of 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine?
The InChIKey is FDIHGLAADZITEI-WHUPWLBISA-N. The full InChI is InChI=1S/C15H18N8O3/c1-14(2)24-9-10(25-14)15(3-7(4-15)21-22-17)26-13(9)23-6-20-8-11(16)18-5-19-12(8)23/h5-7,9-10,13H,3-4H2,1-2H3,(H2,16,18,19)/t7?,9-,10+,13-,15?/m1/s1.
What are the key properties of 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine?
9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine has a molecular weight of 358.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,6R,6aR)-3'-azido-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine is sourced from PubChem (CID 164935027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).