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NODAGA-RGD

CAT: 0804-HY-P10734-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P10734-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NODAGA-RGD is a peptide that can be radiolabeled and used as a radiotracer for positron emission tomography (PET) diagnosis[1].
CAS Number
1321510-77-3
UNSPSC
12352209
Target
Others
Type
Peptides
Related Pathways
Others
Assay Protocol
https://www.medchemexpress.com/nodaga-rgd.html
Purity
99.43
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
O=C([C@H](NC([C@@H](NC(CNC([C@@H](NC1=O)CCCNC(N)=N)=O)=O)CC(O)=O)=O)CC2=CC=C(C=C2)O)N[C@H]1CCCCNC(CCC(N3CCN(CCN(CC3)CC(O)=O)CC(O)=O)C(O)=O)=O
Molecular Formula
C42H64N12O15
Molecular Weight
977.03
References & Citations
[1]Grönman M, et, al. Imaging of αvβ3 integrin expression in experimental myocardial ischemia with [68Ga]NODAGA-RGD positron emission tomography. J Transl Med. 2017 Jun 19;15 (1) :144.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoic acid
CAS Number1321510-77-3
PubChem CID54758468
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoic acid
Molecular FormulaC42H64N12O15
Molecular Weight977.0
XLogP-10.3
Topological Polar Surface Area418
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Heavy Atom Count69
Formal Charge0
Complexity1800
SMILES
C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)NCCCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)CC3=CC=C(C=C3)O)CC(=O)O)CCCN=C(N)N)C(=O)O)CC(=O)O
InChI
InChI=1S/C42H64N12O15/c43-42(44)46-13-3-5-27-37(64)47-22-33(57)48-30(21-34(58)59)40(67)51-29(20-25-6-8-26(55)9-7-25)39(66)50-28(38(65)49-27)4-1-2-12-45-32(56)11-10-31(41(68)69)54-18-16-52(23-35(60)61)14-15-53(17-19-54)24-36(62)63/h6-9,27-31,55H,1-5,10-24H2,(H,45,56)(H,47,64)(H,48,57)(H,49,65)(H,50,66)(H,51,67)(H,58,59)(H,60,61)(H,62,63)(H,68,69)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1
InChIKey
YFTMDOYELXPJDJ-SJXZDAAPSA-N
Chemical Structure
2D Structure
2D structure of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoic acid
CAS: 1321510-77-3
CID: 54758468
Formula: C42H64N12O15
MW: 977.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.0
XLogP3-10.3
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Exact Mass976.46140938
Monoisotopic Mass976.46140938
Topological Polar Surface Area418 Ų
Heavy Atom Count69
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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