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ND-654

CAT: 0013-GTR19209407-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209407-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ND-654
CAS Number
1434641-55-0
Smiles
C ([C@H] (O[C@H]1CC[C@@H] (O) CC1) C2=C (OC) C=CC=C2) N3C4=C (C (=O) N (C (C (O) =O) (C) C) C3=O) C (C) =C (S4) C5=NC=CO5
Molecular Formula
C29H33N3O8S
Molecular Weight
583.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(1-((R)-2-(((1S,4S)-4-hydroxycyclohexyl)oxy)-2-(2-methoxyphenyl)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid
CAS Number1434641-55-0
PubChem CID71570859
IUPAC Name2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
Molecular FormulaC29H33N3O8S
Molecular Weight583.7
XLogP3.5
Topological Polar Surface Area171
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity976
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCC(CC4)O)C(C)(C)C(=O)O)C5=NC=CO5
InChI
InChI=1S/C29H33N3O8S/c1-16-22-25(34)32(29(2,3)27(35)36)28(37)31(26(22)41-23(16)24-30-13-14-39-24)15-21(19-7-5-6-8-20(19)38-4)40-18-11-9-17(33)10-12-18/h5-8,13-14,17-18,21,33H,9-12,15H2,1-4H3,(H,35,36)/t17?,18?,21-/m0/s1
InChIKey
BPZKKRJVZJRFKV-NGICGMGXSA-N
Chemical Structure
2D Structure
2D structure of 2-(1-((R)-2-(((1S,4S)-4-hydroxycyclohexyl)oxy)-2-(2-methoxyphenyl)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid
CAS: 1434641-55-0
CID: 71570859
Formula: C29H33N3O8S
MW: 583.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.7
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass583.19883619
Monoisotopic Mass583.19883619
Topological Polar Surface Area171 Ų
Heavy Atom Count41
Formal Charge0
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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