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Chemical ID: 6689922
Chemical ID:
6689922
Name [?]:
[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxyphosphonic acid
SMILES [?]:
c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)O)O)O
InChi [?]:
InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,14,12,7,11,10,9,4,8,6,3,28,29,5,25,26,27,17,18,21,22,15,13,23,19,24,16,20/E:(16,17,18)(19,20)(21,22)/rA:29cCCNCONCNCCCCOCOPOO-OPOO-OPOOOOO/rB:d1;s2;s3;d4;s4;s1d6;s7;s3;s9;s10;s11;s9s12;s12;s14;s15;d16;s16;s16;s19;d20;s20;s20;s23;d24;s24;s24;s11;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14N3O14P3-2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | -113.91 |
Area: | 612.024 |
Solvation: | -129.21 |
Coulombic: | -95.4875 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.141 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 15 |
XLogP: | -6.66 |
LogP (Chemaxon): | -2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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