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

C32H47N7O14S — CID 168800706

IUPACbis(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
SMILESCC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](n3cnc4c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc43)[C@@H]2O1
InChIInChI=1S/C32H47N7O14S/c1-30(2,3)27(42)49-15-47-20(40)10-9-18(26(41)48-16-50-28(43)31(4,5)6)37-29(44)38-24-21-25(35-13-34-24)39(14-36-21)19-11-17(12-51-54(33,45)46)22-23(19)53-32(7,8)52-22/h13-14,17-19,22-23H,9-12,15-16H2,1-8H3,(H2,33,45,46)(H2,34,35,37,38,44)/t17-,18+,19-,22-,23+/m1/s1
InChIKeyDZBDJANFDADVGB-LYHQQNOOSA-N
MW785.83 g/mol
LogP1.58
Rot. Bonds14

About 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

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 (PubChem CID 168800706) has the molecular formula C32H47N7O14S and a molecular weight of 785.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID168800706
Molecular FormulaC32H47N7O14S
Molecular Weight785.83 g/mol
Exact Mass785.29
IUPAC Namebis(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
SMILESCC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](n3cnc4c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc43)[C@@H]2O1
InChIInChI=1S/C32H47N7O14S/c1-30(2,3)27(42)49-15-47-20(40)10-9-18(26(41)48-16-50-28(43)31(4,5)6)37-29(44)38-24-21-25(35-13-34-24)39(14-36-21)19-11-17(12-51-54(33,45)46)22-23(19)53-32(7,8)52-22/h13-14,17-19,22-23H,9-12,15-16H2,1-8H3,(H2,33,45,46)(H2,34,35,37,38,44)/t17-,18+,19-,22-,23+/m1/s1
InChIKeyDZBDJANFDADVGB-LYHQQNOOSA-N
XLogP1.58
TPSA277.78 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.83
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
(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
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-(iodomethyl)purine
CID 89391028
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 170394659
[(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
(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
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
CID 59062051
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](n3cnc4c(NC(=O)N[C@@H](CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)ncnc43)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is DZBDJANFDADVGB-LYHQQNOOSA-N. The full InChI is InChI=1S/C32H47N7O14S/c1-30(2,3)27(42)49-15-47-20(40)10-9-18(26(41)48-16-50-28(43)31(4,5)6)37-29(44)38-24-21-25(35-13-34-24)39(14-36-21)19-11-17(12-51-54(33,45)46)22-23(19)53-32(7,8)52-22/h13-14,17-19,22-23H,9-12,15-16H2,1-8H3,(H2,33,45,46)(H2,34,35,37,38,44)/t17-,18+,19-,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 785.83 g/mol, XLogP of 1.58, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168800706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).