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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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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₁₀H₁₃N₅O₄

Molecular Weight

267.24 g/mol

InChI Key

YKBGVTZYEHREMT-KVQBGUIXSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

2.1.2 InChI

InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

2.1.3 InChI Key

YKBGVTZYEHREMT-KVQBGUIXSA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃N₅O₄
Molecular Weight	267.24 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	267.09675391 g/mol
Monoisotopic Mass	267.09675391 g/mol
Topological Polar Surface Area	135 A^2
Heavy Atom Count	19
Formal Charge	0
Complexity	417
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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2'-Deoxyguanosine

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