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Chemical ID: 4563919
Chemical ID:
4563919
Name [?]:
[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-tetrahydrofuran-2-yl]methoxyphosphonic acid
SMILES [?]:
c1[nH]c(=O)c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
InChi [?]:
InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:16,1,9,14,5,13,12,6,3,11,7,2,10,8,22,23,4,19,20,21,17,15,18/E:(18,19,20)/rA:23cCNCOCCNNCNCCCCOCOPOOOOO/rB:s1;s2;d3;s3;d5;d1s6;s6;s8;s5d9;s8;s11;s12;s13;s11s14;s14;s16;s17;d18;s18;s18;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N4O8P |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.06582 |
Area: | 507.832 |
Solvation: | -7.62999 |
Coulombic: | -132.367 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.206 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | -3.61 |
LogP (Chemaxon): | -3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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