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Chemical ID: 6692774
Chemical ID:
6692774
Name [?]:
[hydroxy-[hydroxy-[[3-hydroxy-5-(6-oxo-3H-purin-9-yl)-tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxyphosphonic acid
SMILES [?]:
c1[nH]c2c(c(=O)n1)ncn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChi [?]:
InChI=1/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:12,16,1,9,13,14,11,4,3,5,2,7,8,10,30,6,27,28,29,19,20,23,24,17,15,25,21,26,18,22/E:(17,18,19)(20,21)(22,23)/rA:30cCNCCCONNCNCCCCOCOPOOOPOOOPOOOO/rB:s1;s2;d3;s4;d5;d1s5;s4;d8;s3s9;s10;s11;s12;s13;s11s14;s14;s16;s17;d18;s18;s18;s21;d22;s22;s22;s25;d26;s26;s26;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15N4O13P3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 5.29632 |
Area: | 635.414 |
Solvation: | -10.589 |
Coulombic: | -185.469 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 492.167 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 13 |
XLogP: | -4.5 |
LogP (Chemaxon): | -4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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