1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2S)-2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C21H29N6O5P/c1-14(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/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15?,16-,33+/m0/s1

2.1.3 InChI Key

LDEKQSIMHVQZJK-LYTUVDLCSA-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

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OC(C)C)N[P@@](=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl16402708

2.3 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₉N₆O₅P
Molecular Weight	476.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	476.19370504 g/mol
Monoisotopic Mass	476.19370504 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	680
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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