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Chemical ID: 6691804
Chemical ID:
6691804
Name [?]:
1-[4-hydroxy-5-[[oxido-(oxido-phosphonatooxy-phosphoryl)oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES [?]:
Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
InChi [?]:
InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4
InChi Info:
AuxInfo=1/1/N:1,11,3,15,2,12,13,10,8,5,7,4,29,9,6,26,27,28,18,19,22,23,16,14,24,20,25,17,21/E:(16,17,18)(19,20)(21,22)/rA:29cCCCNCONCOCCCCOCOPOO-OPOO-OPOO-O-O/rB:s1;d2;s3;s4;d5;s5;s2s7;d8;s4;s10;s11;s12;s10s13;s13;s15;s16;d17;s17;s17;s20;d21;s21;s21;s24;d25;s25;s25;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N2O14P3-4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -381.441 |
Area: | 622.874 |
Solvation: | -397.013 |
Coulombic: | 197.522 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.137 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 14 |
XLogP: | -5.49 |
LogP (Chemaxon): | -1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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