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PSB-12379

CAT: 0926-CXC22678-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CXC22678-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802226-78-3
MDL Number
MFCD31544493
Smiles
C1=CC=C (C=C1) CNC2=C3C (=NC=N2) N (C=N3) C4C (C (C (O4) COP (=O) (CP (=O) (O) O) O) O) O
Molecular Formula
C18H23N5O9P2
Molecular Weight
515.35 g/mol
Controlled
No

Chemical Information

PSB-12379 disodium
CAS Number1802226-78-3
PubChem CID122207761
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Molecular FormulaC18H23N5O9P2
Molecular Weight515.4
XLogP-2.6
Topological Polar Surface Area209
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity785
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O
InChI
InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
InChIKey
DMBYYIJBPDWQFF-SCFUHWHPSA-N
Chemical Structure
2D Structure
2D structure of PSB-12379 disodium
CAS: 1802226-78-3
CID: 122207761
Formula: C18H23N5O9P2
MW: 515.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.4
XLogP3-2.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass515.09710132
Monoisotopic Mass515.09710132
Topological Polar Surface Area209 Ų
Heavy Atom Count34
Formal Charge0
Complexity785
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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