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8-MDP

CAT: 0926-EBA49175-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EBA49175-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29491-75-6
Smiles
C1CCCN (CCC1) C2=NC (=NC3=C2N=C (N=C3N4CCCCCCC4) N (CCO) CCO) N (CCO) CCO
Molecular Formula
C28H48N8O4
Molecular Weight
560.7 g/mol
Controlled
No

Chemical Information

2-{[4,8-Bis(azocan-1-yl)-6-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol
CAS Number29491-75-6
PubChem CID16756415
IUPAC Name2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
Molecular FormulaC28H48N8O4
Molecular Weight560.7
XLogP2.5
Topological Polar Surface Area145
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity613
SMILES
C1CCCN(CCC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCCCC4)N(CCO)CCO)N(CCO)CCO
InChI
InChI=1S/C28H48N8O4/c37-19-15-35(16-20-38)27-30-24-23(25(31-27)33-11-7-3-1-4-8-12-33)29-28(36(17-21-39)18-22-40)32-26(24)34-13-9-5-2-6-10-14-34/h37-40H,1-22H2
InChIKey
KXOCTHJHIGLQKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-{[4,8-Bis(azocan-1-yl)-6-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol
CAS: 29491-75-6
CID: 16756415
Formula: C28H48N8O4
MW: 560.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.7
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass560.37985204
Monoisotopic Mass560.37985204
Topological Polar Surface Area145 Ų
Heavy Atom Count40
Formal Charge0
Complexity613
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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