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Chemical ID: 6914791

CN1CCC(NC1=N)CC(=O)NC2C=CC(OC2C(=O)O)n3ccc(nc3=O)N

Chemical ID:

6914791

Name [?]:

6-(4-amino-2-oxo-pyrimidin-1-yl)-3-[2-(2-imino-1-methyl-hexahydropyrimidin-4-yl)acetyl]amino-3,6-dihydro-2H-pyran-2-carboxylic acid

SMILES [?]:

CN1CCC(NC1=N)CC(=O)NC2C=CC(OC2C(=O)O)n3ccc(nc3=O)N

InChi [?]:

InChI=1/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)

InChi Info:

AuxInfo=1/1/N:1,14,15,4,24,3,23,9,5,13,25,10,16,18,19,7,27,29,8,6,12,26,2,22,11,20,21,28,17/E:(26,27)/rA:29cCNCCCNCNCCONCCCCOCCOONCCCNCON/rB:s1;s2;s3;s4;s5;s2s6;w7;s5;s9;d10;s10;s12;s13;d14;s15;s16;s13s17;s18;d19;s19;s16;s22;d23;s24;d25;s22s26;d27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₇O₅
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	4

ZAP Information [?]

Total:	7.39485
Area:	614.435
Solvation:	-7.96603
Coulombic:	-123.334

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	405.409
H-Bond Donors:	6
H-Bond Acceptors:	10
XLogP:	-0.34
LogP (Chemaxon):	-4.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value