9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile

C15H16N6O4 — CID 58178622

IUPAC9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H16N6O4/c1-6(22)9-10-11(25-15(2,3)24-10)14(23-9)21-5-18-8-12(17)19-7(4-16)20-13(8)21/h5,9-11,14H,1-3H3,(H2,17,19,20)/t9-,10-,11-,14-/m1/s1
InChIKeyGXPQVIFXSQPMEY-ZHSDAYTOSA-N
MW344.33 g/mol
LogP0.29
Rot. Bonds2

About 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile

9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile (PubChem CID 58178622) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile.

Molecular Properties

Compound Name9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
PubChem CID58178622
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H16N6O4/c1-6(22)9-10-11(25-15(2,3)24-10)14(23-9)21-5-18-8-12(17)19-7(4-16)20-13(8)21/h5,9-11,14H,1-3H3,(H2,17,19,20)/t9-,10-,11-,14-/m1/s1
InChIKeyGXPQVIFXSQPMEY-ZHSDAYTOSA-N
XLogP0.29
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-[2-cyano-6-(ethylamino)purin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 58085632
(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-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452
[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 23656772
(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
N-[3-[9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 168832111
1-[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-chloro-2-hydroxyethanone
CID 54214244
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923
(3aR,6S,6aS)-4-(6-aminopurin-9-yl)-N-[4-(6-cyano-5-fluoro-2-pyridinyl)but-3-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 138580244

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile?
The IUPAC name of 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile (CID 58178622) is 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile.
What is the SMILES notation for 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile?
The canonical SMILES for 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile is CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile?
The InChIKey is GXPQVIFXSQPMEY-ZHSDAYTOSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-6(22)9-10-11(25-15(2,3)24-10)14(23-9)21-5-18-8-12(17)19-7(4-16)20-13(8)21/h5,9-11,14H,1-3H3,(H2,17,19,20)/t9-,10-,11-,14-/m1/s1.
What are the key properties of 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile?
9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile is sourced from PubChem (CID 58178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).