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Chemical ID: 6693451
Chemical ID:
6693451
Name [?]:
[[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid
SMILES [?]:
c1[nH]c2c(c(=O)n1)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
InChi [?]:
InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:16,1,9,14,4,13,12,3,5,11,2,7,8,10,26,27,6,23,24,25,19,20,17,15,21,22,18/E:(18,19,20)(21,22)/rA:27cCNCCCONNCNCCCCOCOPOOOPOOOOO/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;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N4O11P2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 4.8923 |
Area: | 576.8 |
Solvation: | -9.5277 |
Coulombic: | -168.181 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.186 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 11 |
XLogP: | -3.87 |
LogP (Chemaxon): | -4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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