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63912-02-7 | Dipyridamole Mono-O-b-D-glucuronide
CAS No: 63912-02-7 Catalog No: AG00EER2 MDL No:
Product Description
Catalog Number:
AG00EER2
Chemical Name:
Dipyridamole Mono-O-b-D-glucuronide
CAS Number:
63912-02-7
Molecular Formula:
C30H48N8O10
Molecular Weight:
680.7497
IUPAC Name:
(3R,4R,5R,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C30H48N8O10/c39-15-11-37(12-16-40)29-31-19-20(25(33-29)35-7-3-1-4-8-35)32-30(34-26(19)36-9-5-2-6-10-36)38(13-17-41)14-18-47-28-23(44)21(42)22(43)24(48-28)27(45)46/h21-24,28,39-44H,1-18H2,(H,45,46)/t21-,22-,23-,24?,28+/m1/s1
InChI Key:
UINLJWRYFLLHGA-LGVHZZHMSA-N
SMILES:
OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCOC1OC(C(=O)O)C(C(C1O)O)O
Properties
Complexity:
976
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
680.349g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
680.76g/mol
Monoisotopic Mass:
680.349g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
242A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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