Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65854
Common Name:	N(6)-(dimethylallyl)adenosine 5'-diphosphate
Systematic Name:	N-(3-methylbut-2-en-1-yl)adenosine 5'-(trihydrogen diphosphate)
RefMet Name:	N(6)-(Dimethylallyl)adenosine 5'-diphosphate
Synonyms:	Isopentenyl-ADP; Isopentenyladenosine-5'-diphosphate; N(6)-(Delta(2)-isopentenyl)adenosine 5'-diphosphate; N(6)-isopentenyladenosine 5'-diphosphate; isopentenyladenosine riboside-5'-diphosphate; isopentenyladenosine-5'-diphosphate [PubChem Synonyms]
Exact Mass:	495.0920 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H23N5O10P2
InChIKey:	VXMXKDAHJURHEN-SDBHATRESA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside diphosphates [C0001618]
SMILES:	CC(=CCNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O1)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23724749
CHEBI ID:	71678

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	378.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	220.68 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	14
logP:	1.99
Molar Refractivity:	110.18
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y