ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5239040

Chemical ID:

5239040

Name [?]:

2-(hydroxymethyl)-5-pyrimidin-2-yloxy-tetrahydrofuran-3,4-diol

SMILES [?]:

c1cnc(nc1)OC2C(C(C(O2)CO)O)O

InChi [?]:

InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(15-5)16-9-10-2-1-3-11-9/h1-3,5-8,12-14H,4H2

InChi Info:

AuxInfo=1/0/N:1,2,6,13,11,10,9,8,4,3,5,14,15,16,12,7/E:(2,3)(10,11)/rA:16cCCNCNCOCCCCOCOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s8s11;s11;s13;s10;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₂N₂O₅
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	4

ZAP Information [?]

Total:	3.74654
Area:	387.591
Solvation:	-5.94322
Coulombic:	-80.3005

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	228.202
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	-1.23
LogP (Chemaxon):	-0.78

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