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

C20H25N5O4 — CID 87847019

IUPAC9-[(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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(NC4CCC(OC)C4)ncnc32)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H25N5O4/c1-5-13-15-16(29-20(2,3)28-15)19(27-13)25-10-23-14-17(21-9-22-18(14)25)24-11-6-7-12(8-11)26-4/h1,9-13,15-16,19H,6-8H2,2-4H3,(H,21,22,24)/t11?,12?,13-,15-,16+,19-/m1/s1
InChIKeyDPKUNAYYMYMBDC-KCENQWRFSA-N
MW399.45 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 87847019) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 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]-N-(3-methoxycyclopentyl)purin-6-amine.

Molecular Properties

Compound Name9-[(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
PubChem CID87847019
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name9-[(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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(NC4CCC(OC)C4)ncnc32)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H25N5O4/c1-5-13-15-16(29-20(2,3)28-15)19(27-13)25-10-23-14-17(21-9-22-18(14)25)24-11-6-7-12(8-11)26-4/h1,9-13,15-16,19H,6-8H2,2-4H3,(H,21,22,24)/t11?,12?,13-,15-,16+,19-/m1/s1
InChIKeyDPKUNAYYMYMBDC-KCENQWRFSA-N
XLogP1.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-N-(3-methoxycyclopentyl)purin-6-amine with MolForge

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Related Compounds

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)-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
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
[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
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
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-[(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-[(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
(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,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

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]-N-(3-methoxycyclopentyl)purin-6-amine?
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]-N-(3-methoxycyclopentyl)purin-6-amine (CID 87847019) is 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.
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]-N-(3-methoxycyclopentyl)purin-6-amine?
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]-N-(3-methoxycyclopentyl)purin-6-amine is C#C[C@H]1O[C@@H](n2cnc3c(NC4CCC(OC)C4)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]-N-(3-methoxycyclopentyl)purin-6-amine?
The InChIKey is DPKUNAYYMYMBDC-KCENQWRFSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-5-13-15-16(29-20(2,3)28-15)19(27-13)25-10-23-14-17(21-9-22-18(14)25)24-11-6-7-12(8-11)26-4/h1,9-13,15-16,19H,6-8H2,2-4H3,(H,21,22,24)/t11?,12?,13-,15-,16+,19-/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]-N-(3-methoxycyclopentyl)purin-6-amine?
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 has a molecular weight of 399.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(3-methoxycyclopentyl)purin-6-amine is sourced from PubChem (CID 87847019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).