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Chemical ID: 6693628

CCCC(=O)Nc1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O

Chemical ID:

6693628

Name [?]:

N-[9-(3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]non-8-yl)purin-6-yl]butanamide

SMILES [?]:

CCCC(=O)Nc1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O

InChi [?]:

InChI=1/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,3,21,11,14,19,4,8,17,18,7,9,16,12,10,15,6,13,5,27,24,26,22,20,25,23/E:(22,23)/rA:27cCCCCONCCCNCNNCNCCCCOCOPOOOO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s9;s13;s8d14;s13;s16;s17;s18;s16s19;s19;s21;s22;d23;s18s23;s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₅O₇P
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	5

ZAP Information [?]

Total:	8.18358
Area:	573.385
Solvation:	-6.15105
Coulombic:	-113.579

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	399.296
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	-1.59
LogP (Chemaxon):	-1.87

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

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

Chemical Mix	Source	External ID	Descriptor	Value