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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Schembl17550495, Hy-132815, Cs-0204082

Molecular Formula

C₂₂H₃₀BrN₄O₈P

Molecular Weight

589.4 g/mol

InChI Key

JBYKMODFCUCTGY-LORHTMQKSA-N

1 2D Structure

Fostroxacitabine Bralpamide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C22H30BrN4O8P/c1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29/h6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29)/t14-,15-,19-,20-,36?/m0/s1

2.1.3 InChI Key

JBYKMODFCUCTGY-LORHTMQKSA-N

2.1.4 Canonical SMILES

CCCC(C)OC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=CC(=NC2=O)N)OC3=CC=C(C=C3)Br

2.1.5 Isomeric SMILES

CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC[C@H](O1)N2C=CC(=NC2=O)N)OC3=CC=C(C=C3)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl17550495

2. Hy-132815

3. Cs-0204082

2.3 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀BrN₄O₈P
Molecular Weight	589.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	588.09846 g/mol
Monoisotopic Mass	588.09846 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	882
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