9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine

C29H47N5O3Sn — CID 11678994

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine
SMILESCCCC[Sn](/C=C/[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)(CCCC)CCCC
InChIInChI=1S/C17H20N5O3.3C4H9.Sn/c1-4-10-12-13(25-17(2,3)24-12)16(23-10)22-8-20-11-14(21-9-5-6-9)18-7-19-15(11)22;3*1-3-4-2;/h1,4,7-10,12-13,16H,5-6H2,2-3H3,(H,18,19,21);3*1,3-4H2,2H3;/t10-,12-,13-,16-;;;;/m1..../s1
InChIKeyPRYUDGDWMRYSEY-ORWCUUFYSA-N
MW632.44 g/mol
LogP6.76
Rot. Bonds14

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine (PubChem CID 11678994) has the molecular formula C29H47N5O3Sn and a molecular weight of 632.44 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine
PubChem CID11678994
Molecular FormulaC29H47N5O3Sn
Molecular Weight632.44 g/mol
Exact Mass633.27
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine
SMILESCCCC[Sn](/C=C/[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)(CCCC)CCCC
InChIInChI=1S/C17H20N5O3.3C4H9.Sn/c1-4-10-12-13(25-17(2,3)24-12)16(23-10)22-8-20-11-14(21-9-5-6-9)18-7-19-15(11)22;3*1-3-4-2;/h1,4,7-10,12-13,16H,5-6H2,2-3H3,(H,18,19,21);3*1,3-4H2,2H3;/t10-,12-,13-,16-;;;;/m1..../s1
InChIKeyPRYUDGDWMRYSEY-ORWCUUFYSA-N
XLogP6.76
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

9-[(4R,6R,6aS)-2,2-dimethyl-6-[(E)-2-phenylmethoxyethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618537
9-[(3aS,4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 91336619
9-[(3aS,4R,6R,6aR)-6-[2-(6-fluoro-2-pyridinyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 69468197
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
9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine
CID 69469258
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
9-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 173172283
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
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
9-butyl-N-cyclopropylpurin-6-amine
CID 10799535
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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine (CID 11678994) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine is CCCC[Sn](/C=C/[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)(CCCC)CCCC.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine?
The InChIKey is PRYUDGDWMRYSEY-ORWCUUFYSA-N. The full InChI is InChI=1S/C17H20N5O3.3C4H9.Sn/c1-4-10-12-13(25-17(2,3)24-12)16(23-10)22-8-20-11-14(21-9-5-6-9)18-7-19-15(11)22;3*1-3-4-2;/h1,4,7-10,12-13,16H,5-6H2,2-3H3,(H,18,19,21);3*1,3-4H2,2H3;/t10-,12-,13-,16-;;;;/m1..../s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine has a molecular weight of 632.44 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine is sourced from PubChem (CID 11678994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).