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4-(S)-Hydroxypyrrolidinylavanafil

CAT: 0572-TRC-H952845-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952845-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
330785-54-1
Hazard Statement
No Data Available
Smiles
COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4C[C@@H](O)C[C@H]4CO)cc1Cl
Molecular Formula
C23 H26 Cl N7 O4
Molecular Weight
499.95
InChI
InChI=1S/C23H26ClN7O4/c1-35-19-4-3-14(7-18(19)24)9-27-21-17(22(34)28-11-20-25-5-2-6-26-20)10-29-23(30-21)31-12-16(33)8-15(31)13-32/h2-7,10,15-16,32-33H,8-9,11-13H2,1H3,(H,28,34)(H,27,29,30)/t15-,16-/m0/s1
Additionnal Information
IUPAC name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
Shipping Conditions
Room Temperature

Chemical Information

4-(S)-Hydroxypyrrolidinylavanafil
CAS Number330785-54-1
PubChem CID125306320
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
Molecular FormulaC23H26ClN7O4
Molecular Weight499.9
XLogP1.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity674
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4C[C@H](C[C@H]4CO)O)Cl
InChI
InChI=1S/C23H26ClN7O4/c1-35-19-4-3-14(7-18(19)24)9-27-21-17(22(34)28-11-20-25-5-2-6-26-20)10-29-23(30-21)31-12-16(33)8-15(31)13-32/h2-7,10,15-16,32-33H,8-9,11-13H2,1H3,(H,28,34)(H,27,29,30)/t15-,16-/m0/s1
InChIKey
STICMRYZQZNHAV-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of 4-(S)-Hydroxypyrrolidinylavanafil
CAS: 330785-54-1
CID: 125306320
Formula: C23H26ClN7O4
MW: 499.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.9
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass499.1734800
Monoisotopic Mass499.1734800
Topological Polar Surface Area146 Ų
Heavy Atom Count35
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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4297194- (S) -Hydroxypyrrolidinylavanafil
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