(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid

C19H26N6O5S — CID 139368639

IUPAC(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1CCN[C@@H](C(=O)O)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C19H26N6O5S/c1-19(2)29-13-11(6-31-9-3-4-21-10(5-9)18(26)27)28-17(14(13)30-19)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21H,3-6H2,1-2H3,(H,26,27)(H2,20,22,23)/t9-,10-,11-,13-,14-,17-/m1/s1
InChIKeyXJWJYXIWUGKYKZ-MGHJIYOTSA-N
MW450.52 g/mol
LogP0.76
Rot. Bonds5

About (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid

(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid (PubChem CID 139368639) has the molecular formula C19H26N6O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid
PubChem CID139368639
Molecular FormulaC19H26N6O5S
Molecular Weight450.52 g/mol
Exact Mass450.17
IUPAC Name(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1CCN[C@@H](C(=O)O)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C19H26N6O5S/c1-19(2)29-13-11(6-31-9-3-4-21-10(5-9)18(26)27)28-17(14(13)30-19)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21H,3-6H2,1-2H3,(H,26,27)(H2,20,22,23)/t9-,10-,11-,13-,14-,17-/m1/s1
InChIKeyXJWJYXIWUGKYKZ-MGHJIYOTSA-N
XLogP0.76
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[(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
(2S,4S)-4-[[(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]methylsulfanyl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91534834
5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
CID 67975388
(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
methyl 4-[[(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]methylsulfanyl]butanoate
CID 10574293
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
(2S)-2-[(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]-2-hydroxyacetic acid
CID 97305094
ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
CID 58918734
9-[(3aR,4R,6R,6aR)-6-(2-bicyclo[2.2.1]heptanyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 54358585
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid (CID 139368639) is (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1CCN[C@@H](C(=O)O)C1)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid?
The InChIKey is XJWJYXIWUGKYKZ-MGHJIYOTSA-N. The full InChI is InChI=1S/C19H26N6O5S/c1-19(2)29-13-11(6-31-9-3-4-21-10(5-9)18(26)27)28-17(14(13)30-19)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21H,3-6H2,1-2H3,(H,26,27)(H2,20,22,23)/t9-,10-,11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid?
(2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[(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]methylsulfanyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139368639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).