(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile

C13H12ClN5O3 — CID 118603276

IUPAC(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
SMILESCC1(C)OC2[C@@H](O1)[C@@H](C#N)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H12ClN5O3/c1-13(2)21-8-6(3-15)20-12(9(8)22-13)19-5-18-7-10(14)16-4-17-11(7)19/h4-6,8-9,12H,1-2H3/t6-,8+,9?,12-/m1/s1
InChIKeyAXIYAWPKUWIFSN-HRLNAYTHSA-N
MW321.72 g/mol
LogP1.42
Rot. Bonds1

About (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile

(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile (PubChem CID 118603276) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile.

Molecular Properties

Compound Name(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
PubChem CID118603276
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
SMILESCC1(C)OC2[C@@H](O1)[C@@H](C#N)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H12ClN5O3/c1-13(2)21-8-6(3-15)20-12(9(8)22-13)19-5-18-7-10(14)16-4-17-11(7)19/h4-6,8-9,12H,1-2H3/t6-,8+,9?,12-/m1/s1
InChIKeyAXIYAWPKUWIFSN-HRLNAYTHSA-N
XLogP1.42
TPSA95.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile with MolForge

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Related Compounds

(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole
CID 11316123
2-[(4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-ethyl-1,3-oxazole
CID 18336843
(3aR,4R,6S,6aR)-4-(6-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 126969976
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538
2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
CID 87303040
[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
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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile?
The IUPAC name of (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) is (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile.
What is the SMILES notation for (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile?
The canonical SMILES for (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile is CC1(C)OC2[C@@H](O1)[C@@H](C#N)O[C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile?
The InChIKey is AXIYAWPKUWIFSN-HRLNAYTHSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-13(2)21-8-6(3-15)20-12(9(8)22-13)19-5-18-7-10(14)16-4-17-11(7)19/h4-6,8-9,12H,1-2H3/t6-,8+,9?,12-/m1/s1.
What are the key properties of (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile?
(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile has a molecular weight of 321.72 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile is sourced from PubChem (CID 118603276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).