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

C16H21N5O3 — CID 167591593

IUPAC9-[(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
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(N)ncnc31)[C@H]1OC(C)(C)OC12
InChIInChI=1S/C16H21N5O3/c1-8-4-16(5-8)11-10(22-15(2,3)23-11)14(24-16)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t8?,10-,11?,14+,16?/m0/s1
InChIKeyKSXCXEMLRMBCAU-AFMYZVFRSA-N
MW331.38 g/mol
LogP1.63
Rot. Bonds1

About 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

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 (PubChem CID 167591593) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID167591593
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name9-[(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
SMILESCC1CC2(C1)O[C@@H](n1cnc3c(N)ncnc31)[C@H]1OC(C)(C)OC12
InChIInChI=1S/C16H21N5O3/c1-8-4-16(5-8)11-10(22-15(2,3)23-11)14(24-16)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t8?,10-,11?,14+,16?/m0/s1
InChIKeyKSXCXEMLRMBCAU-AFMYZVFRSA-N
XLogP1.63
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[(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
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
[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2(C1)O[C@@H](n1cnc3c(N)ncnc31)[C@H]1OC(C)(C)OC12.
What is the InChIKey of 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?
The InChIKey is KSXCXEMLRMBCAU-AFMYZVFRSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-8-4-16(5-8)11-10(22-15(2,3)23-11)14(24-16)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14H,4-5H2,1-3H3,(H2,17,18,19)/t8?,10-,11?,14+,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 331.38 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167591593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).