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Cy3-dUTP

CAT: 0013-GTR19279903-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279903-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Cy3-dUTP serves as a monomeric precursor for nucleic acid synthesis.
CAS Number
2365531-99-1
Smiles
C (CCCCC (NC/C=C/C1=CN (C (=O) NC1=O) [C@@H]2O[C@H] (COP (OP (OP (=O) (O) O) (=O) O) (=O) O) [C@@H] (O) C2) =O) N\3C=4C (C (C) (C) /C3=C\C=C\C5=[N+] (CC) C=6C (C5 (C) C) =CC (S (=O) (=O) [O-]) =CC6) =CC (S (=O) (=O) O) =CC4
Molecular Formula
C43H56N5O21P3S2
Molecular Weight
1135.98
Notes
For research use only.

Chemical Information

1-ethyl-2-[3-[1-[6-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CAS Number2365531-99-1
PubChem CID171363545
IUPAC Name1-ethyl-2-[3-[1-[6-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
Molecular FormulaC43H56N5O21P3S2
Molecular Weight1136.0
XLogP-1.3
Topological Polar Surface Area402
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Heavy Atom Count74
Formal Charge0
Complexity2680
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NC/C=C/C5=CN(C(=O)NC5=O)[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C
InChI
InChI=1S/C43H56N5O21P3S2/c1-6-46-32-18-16-28(73(60,61)62)22-30(32)42(2,3)36(46)13-10-14-37-43(4,5)31-23-29(74(63,64)65)17-19-33(31)47(37)21-9-7-8-15-38(50)44-20-11-12-27-25-48(41(52)45-40(27)51)39-24-34(49)35(67-39)26-66-71(56,57)69-72(58,59)68-70(53,54)55/h10-14,16-19,22-23,25,34-35,39,49H,6-9,15,20-21,24,26H2,1-5H3,(H7-,44,45,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65)/b12-11+/t34-,35+,39+/m0/s1
InChIKey
SDYOCBLEYNVIJV-OSOQXUCRSA-N
Chemical Structure
2D Structure
2D structure of 1-ethyl-2-[3-[1-[6-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CAS: 2365531-99-1
CID: 171363545
Formula: C43H56N5O21P3S2
MW: 1136.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1136.0
XLogP3-1.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Exact Mass1135.21220715
Monoisotopic Mass1135.21220715
Topological Polar Surface Area402 Ų
Heavy Atom Count74
Formal Charge0
Complexity2680
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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