UBA5-IN-1

CAT: 0607-BA7383-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7383-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1831169-11-9

Form

A solid

Molecular Formula

C26H40F6N10O11S2Zn

Molecular Weight

912.16

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Uba5-IN-1

CAS Number	1831169-11-9
PubChem CID	165437237
IUPAC Name	zinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide;bis(trifluoromethanesulfonate)
Molecular Formula	C26H40F6N10O11S2Zn
Molecular Weight	912.2
Topological Polar Surface Area	336
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	8
Heavy Atom Count	56
Formal Charge	0
Complexity	921

SMILES

C1CNCCN(CCNCCN1)C(=O)CCCCCNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zn+2]

InChI

InChI=1S/C24H40N10O5.2CHF3O3S.Zn/c25-21-17-22(31-14-30-21)34(15-32-17)24-19(37)18(36)20(39-24)23(38)29-5-3-1-2-4-16(35)33-12-10-27-8-6-26-7-9-28-11-13-33;2*2-1(3,4)8(5,6)7;/h14-15,18-20,24,26-28,36-37H,1-13H2,(H,29,38)(H2,25,30,31);2*(H,5,6,7);/q;;;+2/p-2/t18-,19+,20-,24+;;;/m0.../s1

InChIKey

DLPRYIVGTKSVTR-WAYDLRBYSA-L

Chemical Structure

2D Structure

CAS: 1831169-11-9

CID: 165437237

Formula: C26H40F6N10O11S2Zn

MW: 912.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	912.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	8
Exact Mass	910.151505
Monoisotopic Mass	910.151505
Topological Polar Surface Area	336 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	921
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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