9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate

C19H23AuClN6O2P — CID 139155221

IUPAC9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate
SMILESNc1ncnc2c1ncn2CCNP(c1ccccc1)c1ccccc1.O.O.[Au+].[Cl-]
InChIInChI=1S/C19H19N6P.Au.ClH.2H2O/c20-18-17-19(22-13-21-18)25(14-23-17)12-11-24-26(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;/h1-10,13-14,24H,11-12H2,(H2,20,21,22);;1H;2*1H2/q;+1;;;/p-1
InChIKeyKTQCZQVQQFGDTA-UHFFFAOYSA-M
MW630.83 g/mol
LogP-2.60
Rot. Bonds6

About 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate

9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate (PubChem CID 139155221) has the molecular formula C19H23AuClN6O2P and a molecular weight of 630.83 g/mol. Its IUPAC name is 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate.

Molecular Properties

Compound Name9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate
PubChem CID139155221
Molecular FormulaC19H23AuClN6O2P
Molecular Weight630.83 g/mol
Exact Mass630.10
IUPAC Name9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate
SMILESNc1ncnc2c1ncn2CCNP(c1ccccc1)c1ccccc1.O.O.[Au+].[Cl-]
InChIInChI=1S/C19H19N6P.Au.ClH.2H2O/c20-18-17-19(22-13-21-18)25(14-23-17)12-11-24-26(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;/h1-10,13-14,24H,11-12H2,(H2,20,21,22);;1H;2*1H2/q;+1;;;/p-1
InChIKeyKTQCZQVQQFGDTA-UHFFFAOYSA-M
XLogP-2.60
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-(6-anilinohexyl)purin-6-amine
CID 67346454
9-[2-(methoxymethylamino)ethyl]purin-6-amine
CID 67932489
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
2-(6-aminopurin-9-yl)ethyl-(2-phenylethyl)azanium
CID 7069656
9-[2-(pentylamino)ethyl]purin-6-amine
CID 154003218
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
1-[3-(6-aminopurin-9-yl)propyl]pyrrole-2-carbonitrile
CID 114650911
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-nonylpurin-6-amine
CID 3816519
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393

Frequently Asked Questions

What is the IUPAC name of 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate?
The IUPAC name of 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate (CID 139155221) is 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate.
What is the SMILES notation for 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate?
The canonical SMILES for 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate is Nc1ncnc2c1ncn2CCNP(c1ccccc1)c1ccccc1.O.O.[Au+].[Cl-].
What is the InChIKey of 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate?
The InChIKey is KTQCZQVQQFGDTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N6P.Au.ClH.2H2O/c20-18-17-19(22-13-21-18)25(14-23-17)12-11-24-26(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;/h1-10,13-14,24H,11-12H2,(H2,20,21,22);;1H;2*1H2/q;+1;;;/p-1.
What are the key properties of 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate?
9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate has a molecular weight of 630.83 g/mol, XLogP of -2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diphenylphosphanylamino)ethyl]purin-6-amine;gold(1+);chloride;dihydrate is sourced from PubChem (CID 139155221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).