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Chemical ID: 5253722

Chemical ID:

5253722

Name [?]:

1,7-bis(2-hydroxyethyl)-3-methyl-purine-2,6-dione

SMILES [?]:

Cn1c2c(c(=O)n(c1=O)CCO)n(cn2)CCO

InChi [?]:

InChI=1/C10H14N4O4/c1-12-8-7(13(2-4-15)6-11-8)9(17)14(3-5-16)10(12)18/h6,15-16H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,10,17,11,14,4,3,5,8,15,2,13,7,18,12,6,9/rA:18nCNCCCONCOCCONCNCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s10;s11;s4;s13;s3d14;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₄N₄O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.74921
Area:	414.493
Solvation:	-4.61313
Coulombic:	-79.4754

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	254.243
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	-1.91
LogP (Chemaxon):	-0.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value