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Chemical ID: 5169879

Chemical ID:

5169879

Name [?]:

3-(3,5-diamino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

SMILES [?]:

C1C(C(C(C1n2c3c(c(nc(n3)N)N)nn2)O)O)CO

InChi [?]:

InChI=1/C10H15N7O3/c11-8-5-9(14-10(12)13-8)17(16-15-5)4-1-3(2-18)6(19)7(4)20/h3-4,6-7,18-20H,1-2H2,(H4,11,12,13,14)

InChi Info:

AuxInfo=1/1/N:1,19,2,5,8,3,4,9,7,11,14,13,10,12,15,16,6,20,18,17/rA:20cCCCCCNCCCNCNNNNNOOCO/rB:s1;s2;s3;s1s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s9;s8;s6d15;s4;s3;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₇O₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	4

ZAP Information [?]

Total:	6.54377
Area:	451.593
Solvation:	-4.74606
Coulombic:	-99.6585

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.271
H-Bond Donors:	7
H-Bond Acceptors:	5
XLogP:	-1.79
LogP (Chemaxon):	-1.46

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