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Adefovir Monopivoxil Dimer

CAT: 0572-TRC-A247535-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A247535-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
323201-06-5
Hazard Statement
No Data Available
Smiles
CC(C)(C)C(=O)OCOP(=O)(O)COCCn1cnc2c(NCNc3ncnc4c3ncn4CCOCP(=O)(O)OCOC(=O)C(C)(C)C)ncnc12
Molecular Formula
C29 H44 N10 O12 P2
Molecular Weight
786.667
InChI
InChI=1S/C29H44N10O12P2/c1-28(2,3)26(40)48-16-50-52(42,43)18-46-9-7-38-14-36-20-22(32-12-34-24(20)38)30-11-31-23-21-25(35-13-33-23)39(15-37-21)8-10-47-19-53(44,45)51-17-49-27(41)29(4,5)6/h12-15H,7-11,16-19H2,1-6H3,(H,42,43)(H,44,45)(H,30,32,34)(H,31,33,35)
Additionnal Information
IUPAC name: 2,2-dimethylpropanoyloxymethoxy-[2-[6-[[[9-[2-[[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]methoxy]ethyl]purin-6-yl]amino]methylamino]purin-9-yl]ethoxymethyl]phosphinic acid
Shipping Conditions
Room Temperature

Chemical Information

Adefovir Monopivoxil Dimer
CAS Number323201-06-5
PubChem CID168006391
IUPAC Name2,2-dimethylpropanoyloxymethoxy-[2-[6-[[[9-[2-[[2,2-dimethylpropanoyloxymethoxy(hydroxy)phosphoryl]methoxy]ethyl]purin-6-yl]amino]methylamino]purin-9-yl]ethoxymethyl]phosphinic acid
Molecular FormulaC29H44N10O12P2
Molecular Weight786.7
XLogP0.6
Topological Polar Surface Area275
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count24
Heavy Atom Count53
Formal Charge0
Complexity1200
SMILES
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)NCNC3=C4C(=NC=N3)N(C=N4)CCOCP(=O)(O)OCOC(=O)C(C)(C)C)O
InChI
InChI=1S/C29H44N10O12P2/c1-28(2,3)26(40)48-16-50-52(42,43)18-46-9-7-38-14-36-20-22(32-12-34-24(20)38)30-11-31-23-21-25(35-13-33-23)39(15-37-21)8-10-47-19-53(44,45)51-17-49-27(41)29(4,5)6/h12-15H,7-11,16-19H2,1-6H3,(H,42,43)(H,44,45)(H,30,32,34)(H,31,33,35)
InChIKey
XAZOTWYAJUSGER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adefovir Monopivoxil Dimer
CAS: 323201-06-5
CID: 168006391
Formula: C29H44N10O12P2
MW: 786.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight786.7
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count24
Exact Mass786.26154087
Monoisotopic Mass786.26154087
Topological Polar Surface Area275 Ų
Heavy Atom Count53
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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