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Chemical ID: 6684171
Chemical ID:
6684171
Name [?]:
[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-(hydroxy-phosphonatooxy-phosphoryl)oxy-phosphinic acid
SMILES [?]:
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O)N
InChi [?]:
InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-2
InChi Info:
AuxInfo=1/1/N:11,15,1,8,12,13,10,4,3,5,30,2,6,9,7,29,26,27,28,18,19,22,23,16,14,24,20,25,17,21/E:(17,18,19)(20,21)(22,23)/rA:30cCNCCCNNCNCCCCOCOPOOOPOOOPOO-O-ON/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s7;s10;s11;s12;s10s13;s13;s15;s16;d17;s17;s17;s20;d21;s21;s21;s24;d25;s25;s25;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N5O12P3-2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -127.467 |
Area: | 637.602 |
Solvation: | -143.407 |
Coulombic: | -59.9803 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 489.166 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 13 |
XLogP: | -4.93 |
LogP (Chemaxon): | -6.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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