(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid

C20H26N6O8 — CID 159551964

IUPAC(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H26N6O8/c1-4-10-13-14(34-20(2,3)33-13)17(32-10)26-8-23-12-15(21-7-22-16(12)26)25-19(31)24-9(18(29)30)5-6-11(27)28/h7-10,13-14,17H,4-6H2,1-3H3,(H,27,28)(H,29,30)(H2,21,22,24,25,31)/t9-,10+,13+,14+,17+/m0/s1
InChIKeyMFMUMPBEAOIRCH-VENUWKOOSA-N
MW478.46 g/mol
LogP1.09
Rot. Bonds8

About (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid (PubChem CID 159551964) has the molecular formula C20H26N6O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
PubChem CID159551964
Molecular FormulaC20H26N6O8
Molecular Weight478.46 g/mol
Exact Mass478.18
IUPAC Name(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H26N6O8/c1-4-10-13-14(34-20(2,3)33-13)17(32-10)26-8-23-12-15(21-7-22-16(12)26)25-19(31)24-9(18(29)30)5-6-11(27)28/h7-10,13-14,17H,4-6H2,1-3H3,(H,27,28)(H,29,30)(H2,21,22,24,25,31)/t9-,10+,13+,14+,17+/m0/s1
InChIKeyMFMUMPBEAOIRCH-VENUWKOOSA-N
XLogP1.09
TPSA187.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(sulfamoyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioate
CID 137390909
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid (CID 159551964) is (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid?
The InChIKey is MFMUMPBEAOIRCH-VENUWKOOSA-N. The full InChI is InChI=1S/C20H26N6O8/c1-4-10-13-14(34-20(2,3)33-13)17(32-10)26-8-23-12-15(21-7-22-16(12)26)25-19(31)24-9(18(29)30)5-6-11(27)28/h7-10,13-14,17H,4-6H2,1-3H3,(H,27,28)(H,29,30)(H2,21,22,24,25,31)/t9-,10+,13+,14+,17+/m0/s1.
What are the key properties of (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid has a molecular weight of 478.46 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 159551964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).