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Chemical ID: 6694849
Chemical ID:
6694849
Name [?]:
9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)-3H-purine-2,6-dione
SMILES [?]:
c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)[nH]c(=O)[nH]c2=O
InChi [?]:
InChI=1/C10H11N4O8P/c15-5-6-3(1-20-23(18,19)22-6)21-9(5)14-2-11-4-7(14)12-10(17)13-8(4)16/h2-3,5-6,9,15H,1H2,(H,18,19)(H2,12,13,16,17)
InChi Info:
AuxInfo=1/1/N:11,1,9,3,7,8,4,22,6,19,2,18,21,5,17,23,20,14,16,12,10,15,13/E:(18,19)/rA:23cCNCCNCCCCOCOPOOOONCONCO/rB:d1;s2;d3;s1s4;s5;s6;s7;s8;s6s9;s9;s11;s12;d13;s8s13;s13;s7;s4;s18;d19;s19;s3s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11N4O8P |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 5.84023 |
Area: | 480.679 |
Solvation: | -6.17674 |
Coulombic: | -125.128 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 346.19 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -2.91 |
LogP (Chemaxon): | -2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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