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Sp-cCMPS

CAT: 0931-T88902-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88902-01Size:25 mg
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CAS Number
87063-81-8
Bioactivity
Sp-cCMPS is a cCMP analog that activates proteins binding to cCMP.
Smiles
O[C@H]1[C@@H](O[C@]2([C@]1(OP(=O)(S)OC2)[H])[H])N3C(=O)N=C(N)C=C3
Molecular Formula
C9H12N3O6PS
Molecular Weight
321.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sp-cCMPS
CAS Number87063-81-8
PubChem CID13873420
IUPAC Name1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
Molecular FormulaC9H12N3O6PS
Molecular Weight321.25
XLogP-1.6
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity554
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=S)(O1)O
InChI
InChI=1S/C9H12N3O6PS/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(17-8)3-16-19(15,20)18-7/h1-2,4,6-8,13H,3H2,(H,15,20)(H2,10,11,14)/t4-,6-,7-,8-,19?/m1/s1
InChIKey
XEESFMZKIHKRBW-ZNRKVAMKSA-N
Chemical Structure
2D Structure
2D structure of Sp-cCMPS
CAS: 87063-81-8
CID: 13873420
Formula: C9H12N3O6PS
MW: 321.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.25
XLogP3-1.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass321.01844328
Monoisotopic Mass321.01844328
Topological Polar Surface Area159 Ų
Heavy Atom Count20
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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