1392275-56-7

Synopsis, Chemistry

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Also known as: 1392275-56-7, Ft-0700738

Molecular Formula

C₄₆H₆₂N₁₂O₁₄P₂

Molecular Weight

1069.0 g/mol

InChI Key

SVUJNSGGPUCLQZ-UHFFFAOYSA-N

1 2D Structure

1392275-56-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)

2.1.3 InChI Key

SVUJNSGGPUCLQZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1392275-56-7

2. Ft-0700738

2.3 Create Date

2014-09-25

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₆₂N₁₂O₁₄P₂
Molecular Weight	1069.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	26
Exact Mass	1068.39836869 g/mol
Monoisotopic Mass	1068.39836869 g/mol
Topological Polar Surface Area	362 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	3