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PSMA–DA1

CAT: 0931-T40326Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T40326Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2703051-77-6
Target
PSMA, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
PSMA–DA1 may be a useful PSMA-targeting radiotheranostic agent.
Smiles
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCC(N1CCN(CC(O)=O)CCN(CCN(CC(O)=O)CC1)C(CCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Molecular Formula
C50H76IN9O20
Molecular Weight
1250.105
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Psma-DA1
CAS Number2703051-77-6
PubChem CID163321275
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[4-carboxy-4-[7-[1-carboxy-4-[[(1S)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
Molecular FormulaC50H76IN9O20
Molecular Weight1250.1
XLogP-9.1
Topological Polar Surface Area440
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count37
Heavy Atom Count80
Formal Charge0
Complexity2030
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)C(CCC(=O)N[C@@H](CCCCNC(=O)CCCC2=CC=C(C=C2)I)C(=O)O)C(=O)O)CC(=O)O)C(CCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C50H76IN9O20/c51-33-12-10-32(11-13-33)6-5-9-39(61)52-20-3-1-7-34(45(70)71)54-41(63)18-16-38(49(78)79)60-28-24-57(30-43(66)67)22-26-59(27-23-58(25-29-60)31-44(68)69)37(48(76)77)15-17-40(62)53-21-4-2-8-35(46(72)73)55-50(80)56-36(47(74)75)14-19-42(64)65/h10-13,34-38H,1-9,14-31H2,(H,52,61)(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,55,56,80)/t34-,35-,36-,37?,38?/m0/s1
InChIKey
OHPZZCRXHKZSRE-INZPCORDSA-N
Chemical Structure
2D Structure
2D structure of Psma-DA1
CAS: 2703051-77-6
CID: 163321275
Formula: C50H76IN9O20
MW: 1250.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1250.1
XLogP3-9.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count37
Exact Mass1249.42513
Monoisotopic Mass1249.42513
Topological Polar Surface Area440 Ų
Heavy Atom Count80
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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