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Cyclic inosine diphosphate-ribose

CAT: 0024-sc-214784Size: 250 µgDry Ice: NoHazardous: No
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CAS Number
159501-36-7

Chemical Information

Cyclic inosine diphosphate-ribose
CAS Number159501-36-7
PubChem CID137034789
IUPAC Name(2R,3R,4S,5S,13S,14S,15R,16R)-3,4,10,14,15-pentahydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-1,19,21-triaza-17-azonia-8lambda5,10lambda5-diphosphapentacyclo[15.6.1.12,5.113,16.018,23]hexacosa-17(24),18(23),19-trien-22-one
Molecular FormulaC15H20N4O14P2
Molecular Weight542.29
XLogP-6
Topological Polar Surface Area255
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count0
Heavy Atom Count35
Formal Charge0
Complexity979
SMILES
C1[C@H]2[C@H]([C@H]([C@@H](O2)N3C=[N+]([C@H]4[C@@H]([C@@H]([C@@H](O4)COP(=O)(OP(=O)(O1)[O-])O)O)O)C5=C3C(=O)NC=N5)O)O
InChI
InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-18(14(31-5)10(8)22)7-12(19)16-3-17-13(7)24/h3-6,8-11,14-15,20-23H,1-2H2,(H2-,16,17,24,25,26,27,28)/t5-,6-,8+,9+,10+,11+,14+,15+/m0/s1
InChIKey
KZFFJWPOKMETIG-MKEWTVTGSA-N
Chemical Structure
2D Structure
2D structure of Cyclic inosine diphosphate-ribose
CAS: 159501-36-7
CID: 137034789
Formula: C15H20N4O14P2
MW: 542.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.29
XLogP3-6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count0
Exact Mass542.04512532
Monoisotopic Mass542.04512532
Topological Polar Surface Area255 Ų
Heavy Atom Count35
Formal Charge0
Complexity979
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS256411-018- Phenylethylthio- cyclic inosine diphosphate ribose (8-PhEtT-N1-cIDPR)
MBS256375-018- Methylthio- cyclic inosine diphosphate ribose (8-MeS-N1-cIDPR)
MBS256615-018- Methylamino- cyclic inosine diphosphate ribose (8-MA-N1-cIDPR)
MBS256422-018- Benzylthio- cyclic inosine diphosphate ribose (8-BT-N1-cIDPR)
MBS256035-018- Dimethylamino- cyclic inosine diphosphate ribose (8-DMA-N1-cIDPR)
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