ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6914015

Chemical ID:

6914015

Name [?]:

2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

SMILES [?]:

CC(=CCNc1c2c([nH]cn2)ncn1)CO

InChi [?]:

InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,4,15,10,13,2,7,6,8,5,11,9,14,12,16/rA:16nCCCCNCCCNCNNCNCO/rB:s1;w2;s3;s4;s5;s6;d7;s8;s9;s7d10;s8;d12;d6s13;s2;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₃N₅O
All Atoms:	29
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.29175
Area:	409.885
Solvation:	-2.95538
Coulombic:	-56.3852

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	219.243
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	-0.13
LogP (Chemaxon):	0.2

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value