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

C31H45N7O15S — CID 137390909

IUPACbis(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc21
InChIInChI=1S/C31H45N7O15S/c1-29(2,3)26(41)48-14-46-18(39)10-9-16(25(40)47-15-49-27(42)30(4,5)6)36-28(43)37-22-19-23(34-12-33-22)38(13-35-19)24-21-20(52-31(7,8)53-21)17(51-24)11-50-54(32,44)45/h12-13,16-17,20-21,24H,9-11,14-15H2,1-8H3,(H2,32,44,45)(H2,33,34,36,37,43)/t16-,17+,20+,21+,24+/m0/s1
InChIKeyQIFQVFNKQMAMFO-FDQGJVMWSA-N
MW787.80 g/mol
LogP0.91
Rot. Bonds14

About 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

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 (PubChem CID 137390909) has the molecular formula C31H45N7O15S and a molecular weight of 787.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID137390909
Molecular FormulaC31H45N7O15S
Molecular Weight787.80 g/mol
Exact Mass787.27
IUPAC Namebis(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc21
InChIInChI=1S/C31H45N7O15S/c1-29(2,3)26(41)48-14-46-18(39)10-9-16(25(40)47-15-49-27(42)30(4,5)6)36-28(43)37-22-19-23(34-12-33-22)38(13-35-19)24-21-20(52-31(7,8)53-21)17(51-24)11-50-54(32,44)45/h12-13,16-17,20-21,24H,9-11,14-15H2,1-8H3,(H2,32,44,45)(H2,33,34,36,37,43)/t16-,17+,20+,21+,24+/m0/s1
InChIKeyQIFQVFNKQMAMFO-FDQGJVMWSA-N
XLogP0.91
TPSA287.01 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.80
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 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

bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[[9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(sulfamoyloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioate
CID 168800706
(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
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
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
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
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
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
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
[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 140848348
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc21.
What is the InChIKey of 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?
The InChIKey is QIFQVFNKQMAMFO-FDQGJVMWSA-N. The full InChI is InChI=1S/C31H45N7O15S/c1-29(2,3)26(41)48-14-46-18(39)10-9-16(25(40)47-15-49-27(42)30(4,5)6)36-28(43)37-22-19-23(34-12-33-22)38(13-35-19)24-21-20(52-31(7,8)53-21)17(51-24)11-50-54(32,44)45/h12-13,16-17,20-21,24H,9-11,14-15H2,1-8H3,(H2,32,44,45)(H2,33,34,36,37,43)/t16-,17+,20+,21+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 787.80 g/mol, XLogP of 0.91, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137390909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).