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[[(2R,3S,4S)-5-[8-(aminomethyl)-5-[(4-hydroxyphenyl)methyl]-7-methyl-

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摘 要: [[(2R,3S,4S)-5-[8-(aminomethyl)-5-[(4-hydroxyphenyl)methyl]-7-methyl-2,,4-dioxo-1H-benzo[g]pteridin-10-yl]-2,3,,4-trihydroxypentoxy]-hydroxyphosphoryl],[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl,hydrogen phosphate,Canonical
[Synonyms]

[Structure]
 [[(2R,3S,4S)-5-[8-(aminomethyl)-5-[(4-hydroxyphenyl)methyl]-7-methyl-

[ Properties Computed from Structure]
Molecular Weight908.702202 [g/mol]
Molecular FormulaC34H42N10O16P2
XLogP-3.4
H-Bond Donor12
H-Bond Acceptor24
Rotatable Bond Count16
Tautomer Count36
Exact Mass908.225548
MonoIsotopic Mass908.225548
Topological Polar Surface Area393
Heavy Atom Count62
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom StereoCenter Count7
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [[(2R,3S,4S)-5-[8-(aminomethyl)-5-[(4-hydroxyphenyl)methyl]-7-methyl-2,
4-dioxo-1H-benzo[g]pteridin-10-yl]-2,3,
4-trihydroxypentoxy]-hydroxyphosphoryl]
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
hydrogen phosphate
Canonical SMILES: CC1=CC2=C(C=C1CN)N(C3=C(N2CC4=CC=C(C=C4)O)C(=O)NC(=O)N3)CC(C(C(COP(=O)
(O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)O)O)O)O
Isomeric SMILES: CC1=CC2=C(C=C1CN)N(C3=C(N2CC4=CC=C(C=C4)O)C(=O)NC(=O)N3)C[C@@H]([C@@H](
[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=CN=
C7N)O)O)O)O)O
InChI: InChI=1/C34H42N10O16P2/c1-15-6-19-20(7-17(15)8-35)43(31-25(32(51)41-34
(52)40-31)42(19)9-16-2-4-18(45)5-3-16)10-21(46)26(48)22(47)11-57-61(53,
54)60-62(55,
56)58-12-23-27(49)28(50)33(59-23)44-14-39-24-29(36)37-13-38-30(24)44/h2-
7,13-14,21-23,26-28,33,45-50H,8-12,35H2,1H3,(H,53,54)(H,55,56)(H2,36,37,
38)(H2,40,41,51,52)/t21-,22-,23+,26-,27+,28-,33-/m1/s1/f/h40-41,53,55H,
36H2

 
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