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N2-(isobutyryl-O6-diphenylcarbamoyl)guanine structure
N2-(isobutyryl-O6-diphenylcarbamoyl)guanine structure

N2-(isobutyryl-O6-diphenylcarbamoyl)guanine

Iupac Name:hydron;2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;chloride
CAS No.:153439-40-8
Molecular Weight:538.11700
1. Names and Identifiers
1.1 Name
N2-(isobutyryl-O6-diphenylcarbamoyl)guanine
1.2 Synonyms

DIPHENYL-CARBAMIC ACID (2-ISOBUTYRYL GUANINE) ESTER Diphenylcarbamic acid 2-[(2-methyl-1-oxopropyl)amino]-1H-purin-6-yl ester N2-isobutyryl-O6-diphenylcarbamoylguanine N2-isobutyryl-O6-diphenylocarbamoyl-guanine O6-diphenylcarbamoyl-N2-isobutyrylguanine

1.3 CAS No.
153439-40-8
1.4 CID
63002
1.5 Molecular Formula
C17H19N3O6 (isomer)
1.6 Inchi
InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
1.7 InChkey
RRJFVPUCXDGFJB-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O.Cl
1.9 Isomers Smiles
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O.Cl
2. Properties
3.1 Melting point
195.0 - 199.0oC
3.1 Boiling point
682.1±55.0 °C (760 mmHg)
3.1 Precise Quality
537.26500
3.1 PSA
81.00000
3.1 logP
6.25040
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4.1 WGK Germany
3
4.1 RTECS
CY1633377
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:538.11700g/mol
  • Molecular Formula:C17H19N3O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:537.2645865
  • Monoisotopic Mass:537.2645865
  • Complexity:678
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:81
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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