[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine

C21H27N5O3 — CID 87847421

IUPAC[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine
SMILESC#C[C@H]1O[C@@H](n2cnc3c(C(N)C4CCCCC4)ncnc32)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H27N5O3/c1-4-13-17-18(29-21(2,3)28-17)20(27-13)26-11-25-16-15(23-10-24-19(16)26)14(22)12-8-6-5-7-9-12/h1,10-14,17-18,20H,5-9,22H2,2-3H3/t13-,14?,17-,18+,20-/m1/s1
InChIKeyZHUNQPHOWGJGGU-BPZWTHLISA-N
MW397.48 g/mol
LogP2.46
Rot. Bonds3

About [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine

[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine (PubChem CID 87847421) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine.

Molecular Properties

Compound Name[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine
PubChem CID87847421
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine
SMILESC#C[C@H]1O[C@@H](n2cnc3c(C(N)C4CCCCC4)ncnc32)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H27N5O3/c1-4-13-17-18(29-21(2,3)28-17)20(27-13)26-11-25-16-15(23-10-24-19(16)26)14(22)12-8-6-5-7-9-12/h1,10-14,17-18,20H,5-9,22H2,2-3H3/t13-,14?,17-,18+,20-/m1/s1
InChIKeyZHUNQPHOWGJGGU-BPZWTHLISA-N
XLogP2.46
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[9-[(3aR,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]oxan-3-amine
CID 87845678
9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(3-methoxycyclopentyl)purin-6-amine
CID 87847019
(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
CID 118603276
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
(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
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 69468681
[(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
N-cyclopentyl-9-[6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 22219407
[(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
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87923651
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832

Frequently Asked Questions

What is the IUPAC name of [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine?
The IUPAC name of [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine (CID 87847421) is [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine.
What is the SMILES notation for [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine?
The canonical SMILES for [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine is C#C[C@H]1O[C@@H](n2cnc3c(C(N)C4CCCCC4)ncnc32)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine?
The InChIKey is ZHUNQPHOWGJGGU-BPZWTHLISA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-13-17-18(29-21(2,3)28-17)20(27-13)26-11-25-16-15(23-10-24-19(16)26)14(22)12-8-6-5-7-9-12/h1,10-14,17-18,20H,5-9,22H2,2-3H3/t13-,14?,17-,18+,20-/m1/s1.
What are the key properties of [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine?
[9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine has a molecular weight of 397.48 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-cyclohexylmethanamine is sourced from PubChem (CID 87847421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).