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Chemical ID: 6693218
Chemical ID:
6693218
Name [?]:
[[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-phosphinic acid
SMILES [?]:
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3[nH]c(nc4=O)N)O)O)O)O)O
InChi [?]:
InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)
InChi Info:
AuxInfo=1/1/N:1,17,24,2,18,26,3,19,4,20,5,27,31,21,6,29,33,25,28,30,23,38,35,37,34,36,32,14,15,10,11,16,7,22,8,12,13,9/E:(28,29)(30,31)/rA:38cCCCCCCOOPOOOPOOOCCCCCONCNCCNCNCONOOOOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s9;s9;s12;d13;s13;s13;s16;s17;s18;s19;s20;s18s21;s21;s23;d24;s25;s23d26;s27;s28;d29;s26s30;d31;s29;s20;s19;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N5O15P2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 11 |
ZAP Information [?]
Total: | 4.62395 |
Area: | 754.072 |
Solvation: | -14.2278 |
Coulombic: | -234.973 |
Bond Count [?]
All: | 41 |
Single: | 35 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 589.342 |
H-Bond Donors: | 9 |
H-Bond Acceptors: | 16 |
XLogP: | -4.82 |
LogP (Chemaxon): | -4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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