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Chemical ID: 6681021
Chemical ID:
6681021
Name [?]:
2-amino-6-(1,2-dihydroxypropyl)-1H-pteridin-4-one
SMILES [?]:
CC(C(c1cnc2c(n1)c(=O)nc([nH]2)N)O)O
InChi [?]:
InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,3,7,10,13,15,6,9,14,12,17,16,11/rA:17cCCCCCNCCNCONCNNOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s7s13;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11N5O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.28741 |
Area: | 403.345 |
Solvation: | -3.79623 |
Coulombic: | -88.5923 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 237.216 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | -1.06 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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