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Rodaplutin

CAT: 0013-GTR19192854-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192854-01Size:50 mg
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Description
Rodaplutin
CAS Number
108351-49-1
Smiles
O=C1N (C2OC (C (O) =O) C (NC (CC (NC (C (CC (C) C) N) =O) CCN (C (=N) N) C) =O) C=C2) C=C (CO) C (N) =N1
Molecular Formula
C24H39N9O7
Molecular Weight
565.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rodaplutin

from Nocardioides albus; structure given in first source; blasticidin S derivative

CAS Number108351-49-1
PubChem CID163787
IUPAC Name6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[3-[(2-amino-4-methylpentanoyl)amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid
Molecular FormulaC24H39N9O7
Molecular Weight565.6
XLogP-4.5
Topological Polar Surface Area263
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity1070
SMILES
CC(C)CC(C(=O)NC(CCN(C)C(=N)N)CC(=O)NC1C=CC(OC1C(=O)O)N2C=C(C(=NC2=O)N)CO)N
InChI
InChI=1S/C24H39N9O7/c1-12(2)8-15(25)21(36)29-14(6-7-32(3)23(27)28)9-17(35)30-16-4-5-18(40-19(16)22(37)38)33-10-13(11-34)20(26)31-24(33)39/h4-5,10,12,14-16,18-19,34H,6-9,11,25H2,1-3H3,(H3,27,28)(H,29,36)(H,30,35)(H,37,38)(H2,26,31,39)
InChIKey
MGPVTRZZQCEQDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rodaplutin
CAS: 108351-49-1
CID: 163787
Formula: C24H39N9O7
MW: 565.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.6
XLogP3-4.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass565.29724462
Monoisotopic Mass565.29724462
Topological Polar Surface Area263 Ų
Heavy Atom Count40
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5783887Rodaplutin

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