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Cyclic-di-DAP

CAT: 0013-GTR19279983-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279983-02Size:50 mg
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Description
Cyclic-di-DAP is a base-modified analog of c-di-AMP.
CAS Number
1863930-80-6
Smiles
NC1=C2C (N (C=N2) [C@H]3[C@H] (O) [C@]4 ([C@] (O3) (COP (=O) (O) O[C@@]5 ([C@@] (COP (=O) (O) O4) (O[C@H] ([C@@H]5O) N6C=7C (N=C6) =C (N) N=C (N) N7) [H]) [H]) [H]) [H]) =NC (N) =N1
Molecular Formula
C20H26N12O12P2
Molecular Weight
688.45
Notes
For research use only.

Chemical Information

(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(2,6-diaminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CAS Number1863930-80-6
PubChem CID178421355
IUPAC Name(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(2,6-diaminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
Molecular FormulaC20H26N12O12P2
Molecular Weight688.4
XLogP-5.8
Topological Polar Surface Area362
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1150
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=C(N=C76)N)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C20H26N12O12P2/c21-13-7-15(29-19(23)27-13)31(3-25-7)17-9(33)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)34)32-4-26-8-14(22)28-20(24)30-16(8)32/h3-6,9-12,17-18,33-34H,1-2H2,(H,35,36)(H,37,38)(H4,21,23,27,29)(H4,22,24,28,30)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
VRWMAJHKCGKHQL-MHARETSRSA-N
Chemical Structure
2D Structure
2D structure of (1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(2,6-diaminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CAS: 1863930-80-6
CID: 178421355
Formula: C20H26N12O12P2
MW: 688.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight688.4
XLogP3-5.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count2
Exact Mass688.12683831
Monoisotopic Mass688.12683831
Topological Polar Surface Area362 Ų
Heavy Atom Count46
Formal Charge0
Complexity1150
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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