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AR-C133913XX

CAT: 0572-TRC-A766550-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A766550-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1251765-07-7
Synonyms
(1S,2S,3R,5S)-3-[7-Amino-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol; AR-C 133913XX
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCSc1nc(N)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Molecular Formula
C14 H22 N6 O4 S
Molecular Weight
370.43
InChI
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
Additionnal Information
IUPAC name: (1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

AR-C133913XX
CAS Number1251765-07-7
PubChem CID78358176
IUPAC Name(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC14H22N6O4S
Molecular Weight370.43
XLogP-0.8
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity438
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
InChI
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
InChIKey
YTYBSYIHUFBLKV-YKDSUIRESA-N
Chemical Structure
2D Structure
2D structure of AR-C133913XX
CAS: 1251765-07-7
CID: 78358176
Formula: C14H22N6O4S
MW: 370.43
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.43
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass370.14232438
Monoisotopic Mass370.14232438
Topological Polar Surface Area178 Ų
Heavy Atom Count25
Formal Charge0
Complexity438
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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