Chemical ID: 6689002

c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])[O-])O)O)N
Chemical ID:
6689002
Name [?]:
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-phosphonatooxy-phosphinic acid
SMILES [?]:
c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])[O-])O)O)N
InChi [?]:
InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-2
InChi Info:
AuxInfo=1/1/N:16,1,14,3,13,12,9,4,11,7,28,2,8,6,10,26,27,5,23,24,25,19,20,17,15,21,22,18/E:(19,20,21)(22,23)/rA:28cCNCCONCNCNCCCCOCOPOOOPOO-O-OON/rB:d1;s2;s3;d4;s4;s6;d7;d3s8;s1s9;s10;s11;s12;s13;s11s14;s14;s16;s17;d18;s18;s18;s21;d22;s22;s22;s13;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H13N5O11P2-2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:5
ZAP Information [?]
Total:-128.56
Area:594.669
Solvation:-143.427
Coulombic:-57.137
Bond Count [?]
All:30
Single:24
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:441.185
H-Bond Donors:5
H-Bond Acceptors:12
XLogP:-5.16
LogP (Chemaxon):-4.72

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