5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine

C33H53ClN16O2 — CID 160952697

IUPAC5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
SMILESCCCCCCCCCn1cnc2c(N)ncnc21.NCCCCCO.Nc1ncnc2c1ncn2CCCl.Nc1ncnc2c1ncn2CCO
InChIInChI=1S/C14H23N5.C7H8ClN5.C7H9N5O.C5H13NO/c1-2-3-4-5-6-7-8-9-19-11-18-12-13(15)16-10-17-14(12)19;8-1-2-13-4-12-5-6(9)10-3-11-7(5)13;8-6-5-7(10-3-9-6)12(1-2-13)4-11-5;6-4-2-1-3-5-7/h10-11H,2-9H2,1H3,(H2,15,16,17);3-4H,1-2H2,(H2,9,10,11);3-4,13H,1-2H2,(H2,8,9,10);7H,1-6H2
InChIKeySVYYDKVQTLWDLH-UHFFFAOYSA-N
MW741.35 g/mol
LogP3.31
Rot. Bonds16

About 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine

5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine (PubChem CID 160952697) has the molecular formula C33H53ClN16O2 and a molecular weight of 741.35 g/mol. Its IUPAC name is 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine.

Molecular Properties

Compound Name5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
PubChem CID160952697
Molecular FormulaC33H53ClN16O2
Molecular Weight741.35 g/mol
Exact Mass740.42
IUPAC Name5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
SMILESCCCCCCCCCn1cnc2c(N)ncnc21.NCCCCCO.Nc1ncnc2c1ncn2CCCl.Nc1ncnc2c1ncn2CCO
InChIInChI=1S/C14H23N5.C7H8ClN5.C7H9N5O.C5H13NO/c1-2-3-4-5-6-7-8-9-19-11-18-12-13(15)16-10-17-14(12)19;8-1-2-13-4-12-5-6(9)10-3-11-7(5)13;8-6-5-7(10-3-9-6)12(1-2-13)4-11-5;6-4-2-1-3-5-7/h10-11H,2-9H2,1H3,(H2,15,16,17);3-4H,1-2H2,(H2,9,10,11);3-4,13H,1-2H2,(H2,8,9,10);7H,1-6H2
InChIKeySVYYDKVQTLWDLH-UHFFFAOYSA-N
XLogP3.31
TPSA275.34 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.35
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine?
The IUPAC name of 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine (CID 160952697) is 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine.
What is the SMILES notation for 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine?
The canonical SMILES for 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine is CCCCCCCCCn1cnc2c(N)ncnc21.NCCCCCO.Nc1ncnc2c1ncn2CCCl.Nc1ncnc2c1ncn2CCO.
What is the InChIKey of 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine?
The InChIKey is SVYYDKVQTLWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5.C7H8ClN5.C7H9N5O.C5H13NO/c1-2-3-4-5-6-7-8-9-19-11-18-12-13(15)16-10-17-14(12)19;8-1-2-13-4-12-5-6(9)10-3-11-7(5)13;8-6-5-7(10-3-9-6)12(1-2-13)4-11-5;6-4-2-1-3-5-7/h10-11H,2-9H2,1H3,(H2,15,16,17);3-4H,1-2H2,(H2,9,10,11);3-4,13H,1-2H2,(H2,8,9,10);7H,1-6H2.
What are the key properties of 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine?
5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine has a molecular weight of 741.35 g/mol, XLogP of 3.31, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine is sourced from PubChem (CID 160952697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).