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

C19H23N5O4 — CID 87845678

IUPAC2-[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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(C4OCCCC4N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H23N5O4/c1-4-11-15-16(28-19(2,3)27-15)18(26-11)24-9-23-13-12(21-8-22-17(13)24)14-10(20)6-5-7-25-14/h1,8-11,14-16,18H,5-7,20H2,2-3H3/t10?,11-,14?,15-,16-,18-/m1/s1
InChIKeyKDKQBWKBCOUWNP-IOGGIHJKSA-N
MW385.42 g/mol
LogP1.06
Rot. Bonds2

About 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

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 (PubChem CID 87845678) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87845678
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[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
SMILESC#C[C@H]1O[C@@H](n2cnc3c(C4OCCCC4N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H23N5O4/c1-4-11-15-16(28-19(2,3)27-15)18(26-11)24-9-23-13-12(21-8-22-17(13)24)14-10(20)6-5-7-25-14/h1,8-11,14-16,18H,5-7,20H2,2-3H3/t10?,11-,14?,15-,16-,18-/m1/s1
InChIKeyKDKQBWKBCOUWNP-IOGGIHJKSA-N
XLogP1.06
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
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
(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
[(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
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
9-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxypurine
CID 102427604
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@H]1O[C@@H](n2cnc3c(C4OCCCC4N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is KDKQBWKBCOUWNP-IOGGIHJKSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-4-11-15-16(28-19(2,3)27-15)18(26-11)24-9-23-13-12(21-8-22-17(13)24)14-10(20)6-5-7-25-14/h1,8-11,14-16,18H,5-7,20H2,2-3H3/t10?,11-,14?,15-,16-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.42 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87845678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).