6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine

C8H7ClN5O2P — CID 87100321

IUPAC6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine
SMILESNc1nc(Cl)c2ncn(C34CP3(=O)CO4)c2n1
InChIInChI=1S/C8H7ClN5O2P/c9-5-4-6(13-7(10)12-5)14(2-11-4)8-1-17(8,15)3-16-8/h2H,1,3H2,(H2,10,12,13)
InChIKeyLPNBHEDVVSSOEH-UHFFFAOYSA-N
MW271.60 g/mol
LogP1.04
Rot. Bonds1

About 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine

6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine (PubChem CID 87100321) has the molecular formula C8H7ClN5O2P and a molecular weight of 271.60 g/mol. Its IUPAC name is 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine
PubChem CID87100321
Molecular FormulaC8H7ClN5O2P
Molecular Weight271.60 g/mol
Exact Mass271.00
IUPAC Name6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine
SMILESNc1nc(Cl)c2ncn(C34CP3(=O)CO4)c2n1
InChIInChI=1S/C8H7ClN5O2P/c9-5-4-6(13-7(10)12-5)14(2-11-4)8-1-17(8,15)3-16-8/h2H,1,3H2,(H2,10,12,13)
InChIKeyLPNBHEDVVSSOEH-UHFFFAOYSA-N
XLogP1.04
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine with MolForge

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Related Compounds

9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine
CID 118952562
6-chloro-9-ethenylpurin-2-amine
CID 15374495
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 11778491
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-[(E)-prop-1-enyl]purin-2-amine
CID 71615634
5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
CID 10827890
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
6-chloro-9-[2-(2-methyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
CID 11781483
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
CID 87586817

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine?
The IUPAC name of 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine (CID 87100321) is 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine.
What is the SMILES notation for 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine?
The canonical SMILES for 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine is Nc1nc(Cl)c2ncn(C34CP3(=O)CO4)c2n1.
What is the InChIKey of 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine?
The InChIKey is LPNBHEDVVSSOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN5O2P/c9-5-4-6(13-7(10)12-5)14(2-11-4)8-1-17(8,15)3-16-8/h2H,1,3H2,(H2,10,12,13).
What are the key properties of 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine?
6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine has a molecular weight of 271.60 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine is sourced from PubChem (CID 87100321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).