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ML RR-S2 CDA Sodium Salt

CAT: 0572-TRC-M243885-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M243885-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1638750-95-4
Synonyms
ML RR-S2 CDA Sodium Salt
Hazard Statement
No Data Available
Smiles
[Na+].[Na+].Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@@](=O)([S-])O[C@@H]5[C@H](O)[C@@H](CO[P@@](=O)([S-])O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67
Molecular Formula
C20 H22 N10 O10 P2 S2 . 2 Na
Molecular Weight
734.507
InChI
InChI=1S/C20H24N10O10P2S2.2Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);;/q;
Shipping Conditions
Room Temperature

Chemical Information

ML RR-S2 CDA Sodium Salt

See also: Adu-s100 (annotation moved to).

CAS Number1638750-95-4
PubChem CID135390762
IUPAC Namedisodium;(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
Molecular FormulaC20H22N10Na2O10P2S2
Molecular Weight734.5
Topological Polar Surface Area308
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1180
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O1)[O-])[S-])O.[Na+].[Na+]
InChI
InChI=1S/C20H24N10O10P2S2.2Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);;/q;2*+1/p-2/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?;;/m1../s1
InChIKey
GDWOOOCBNOMMTL-QYUKNOIISA-L
Chemical Structure
2D Structure
2D structure of ML RR-S2 CDA Sodium Salt
CAS: 1638750-95-4
CID: 135390762
Formula: C20H22N10Na2O10P2S2
MW: 734.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count2
Exact Mass734.02324184
Monoisotopic Mass734.02324184
Topological Polar Surface Area308 Ų
Heavy Atom Count46
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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