MRS 4062 triethylammonium

CAT: 0926-JCC87150-01Size: 0.5 mgDry Ice: NoHazardous: No

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CAT#:0926-JCC87150-01Size:0.5 mg

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CAS Number

1309871-50-8

Smiles

CC[NH+] (CC) CC.CC[NH+] (CC) CC.CC[NH+] (CC) CC.CC[NH+] (CC) CC.C1=CC=C (C=C1) CCCONC2=NC (=O) N (C=C2) C3C (C (C (O3) COP (=O) ([O-]) OP (=O) ([O-]) OP (=O) ([O-]) [O-]) O) O

Molecular Formula

C42H86N7O15P3

Molecular Weight

1,022.1 g/mol

Controlled

Chemical Information

[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)

CAS Number	1309871-50-8
PubChem CID	90488925
IUPAC Name	[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
Molecular Formula	C42H86N7O15P3
Molecular Weight	1022.1
Topological Polar Surface Area	293
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	25
Heavy Atom Count	67
Formal Charge	0
Complexity	1060

SMILES

CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O

InChI

InChI=1S/C18H26N3O15P3.4C6H15N/c22-15-13(11-33-38(28,29)36-39(30,31)35-37(25,26)27)34-17(16(15)23)21-9-8-14(19-18(21)24)20-32-10-4-7-12-5-2-1-3-6-12;4*1-4-7(5-2)6-3/h1-3,5-6,8-9,13,15-17,22-23H,4,7,10-11H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27);4*4-6H2,1-3H3/t13-,15-,16-,17-;;;;/m1..../s1

InChIKey

ZCDZFMKRHPANNI-IHQKQWLFSA-N

Chemical Structure

2D Structure

CAS: 1309871-50-8

CID: 90488925

Formula: C42H86N7O15P3

MW: 1022.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1022.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	25
Exact Mass	1021.53947605
Monoisotopic Mass	1021.53947605
Topological Polar Surface Area	293 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1060
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	5
Compound Is Canonicalized	Yes

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MRS 4062 triethylammonium

Chemical Information

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