1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2R)-2-[[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C26H29N6O7P/c1-17(26(34)36-13-18-8-4-2-5-9-18)31-40(35,39-19-10-6-3-7-11-19)37-14-20-12-21(33)25(38-20)32-16-30-22-23(27)28-15-29-24(22)32/h2-11,15-17,20-21,25,33H,12-14H2,1H3,(H,31,35)(H2,27,28,29)/t17-,20-,21+,25+,40?/m1/s1

2.1.3 InChI Key

UDLWWGQHMQIYCV-NEAGHZCBSA-N

2.1.4 Canonical SMILES

CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2CC(C(O2)N3C=NC4=C(N=CN=C43)N)O)OC5=CC=CC=C5

2.1.5 Isomeric SMILES

C[C@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@H]2C[C@@H]([C@H](O2)N3C=NC4=C(N=CN=C43)N)O)OC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nuc-7738

2. 2348493-39-8

3. Ex-a4412

2.3 Create Date

2019-09-23

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₉N₆O₇P
Molecular Weight	568.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	568.18353428 g/mol
Monoisotopic Mass	568.18353428 g/mol
Topological Polar Surface Area	173 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	877
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

NUC-7738

NUC-7738

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