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Pteropterin monohydrate

CAT: 0931-T25999L-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25999L-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6164-84-7
Target
Others, Drug Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Pteropterin monohydrate is an antineoplastic agent.
Smiles
O=C1C=2C(NC=C(CNC3=CC=C(C(N[C@@H](CCC(N[C@@H](CCC(N[C@@H](CCC(O)=O)C(O)=O)=O)C(O)=O)=O)C(O)=O)=O)C=C3)N2)=NC(N)=N1.O
Molecular Formula
C29H35N9O13
Molecular Weight
717.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pteropterin monohydrate
CAS Number6164-84-7
PubChem CID135565782
IUPAC Name(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid;hydrate
Molecular FormulaC29H35N9O13
Molecular Weight717.6
Topological Polar Surface Area343
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Heavy Atom Count51
Formal Charge0
Complexity1340
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.O
InChI
InChI=1S/C29H33N9O12.H2O/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42;/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44);1H2/t16-,17-,18-;/m0./s1
InChIKey
ILEFWSCMCKEENJ-UVJOBNTFSA-N
Chemical Structure
2D Structure
2D structure of Pteropterin monohydrate
CAS: 6164-84-7
CID: 135565782
Formula: C29H35N9O13
MW: 717.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight717.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Exact Mass717.23543221
Monoisotopic Mass717.23543221
Topological Polar Surface Area343 Ų
Heavy Atom Count51
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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