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

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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

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5. Computational chemical data

Molecular Weight：538.11700g/mol
Molecular Formula：C_₁₇H_₁₉N_₃O_₆
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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