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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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Chemistry

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Also known as:

Molecular Formula

C₁₈H₂₄N₉O₁₀P

Molecular Weight

557.4 g/mol

InChI Key

GUWXKKAWLCENJA-WGWHJZDNSA-N

1 2D Structure

Guadecitabine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C18H24N9O10P/c19-16-22-6-27(18(31)25-16)12-2-8(9(3-28)35-12)37-38(32,33)34-4-10-7(29)1-11(36-10)26-5-21-13-14(26)23-17(20)24-15(13)30/h5-12,28-29H,1-4H2,(H,32,33)(H2,19,25,31)(H3,20,23,24,30)/t7-,8-,9+,10+,11+,12+/m0/s1

2.1.3 InChI Key

GUWXKKAWLCENJA-WGWHJZDNSA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=NC(=NC5=O)N)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC(=NC5=O)N)O

2.2 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄N₉O₁₀P
Molecular Weight	557.4 g/mol
XLogP3	-4.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	557.13837499 g/mol
Monoisotopic Mass	557.13837499 g/mol
Topological Polar Surface Area	271 A^2
Heavy Atom Count	38
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1