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125224-13-7 | β-D-Galactopyranoside, phenyl 2-O-[2-[[(5'-guanylyl)oxy]hydroxyphosphinyl]ethyl]-
CAS No: 125224-13-7 Catalog No: AG000NDL MDL No:
Product Description
Catalog Number:
AG000NDL
Chemical Name:
β-D-Galactopyranoside, phenyl 2-O-[2-[[(5'-guanylyl)oxy]hydroxyphosphinyl]ethyl]-
CAS Number:
125224-13-7
Molecular Formula:
C24H33N5O16P2
Molecular Weight:
709.4902
IUPAC Name:
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]oxyethyl]phosphinic acid
InChI:
InChI=1S/C24H33N5O16P2/c25-24-27-20-14(21(35)28-24)26-10-29(20)22-18(34)16(32)13(43-22)9-41-47(38,39)45-46(36,37)7-6-40-19-17(33)15(31)12(8-30)44-23(19)42-11-4-2-1-3-5-11/h1-5,10,12-13,15-19,22-23,30-34H,6-9H2,(H,36,37)(H,38,39)(H3,25,27,28,35)/t12-,13-,15+,16-,17+,18-,19-,22-,23-/m1/s1
InChI Key:
XZJDBRGEWTWCKB-WZOMXDCXSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@H]1O)O)OCCP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
709.14g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
709.495g/mol
Monoisotopic Mass:
709.14g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
316A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
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