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

C8H8N5O2P — CID 118952562

IUPAC9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine
SMILESNc1ncnc2c1ncn2C12CP1(=O)CO2
InChIInChI=1S/C8H8N5O2P/c9-6-5-7(11-2-10-6)13(3-12-5)8-1-16(8,14)4-15-8/h2-3H,1,4H2,(H2,9,10,11)
InChIKeyKNKFSMVNFRYEFW-UHFFFAOYSA-N
MW237.16 g/mol
LogP0.38
Rot. Bonds1

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

9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine (PubChem CID 118952562) has the molecular formula C8H8N5O2P and a molecular weight of 237.16 g/mol. Its IUPAC name is 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine.

Molecular Properties

Compound Name9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine
PubChem CID118952562
Molecular FormulaC8H8N5O2P
Molecular Weight237.16 g/mol
Exact Mass237.04
IUPAC Name9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine
SMILESNc1ncnc2c1ncn2C12CP1(=O)CO2
InChIInChI=1S/C8H8N5O2P/c9-6-5-7(11-2-10-6)13(3-12-5)8-1-16(8,14)4-15-8/h2-3H,1,4H2,(H2,9,10,11)
InChIKeyKNKFSMVNFRYEFW-UHFFFAOYSA-N
XLogP0.38
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-2-amine
CID 87100321
1-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 140969390
9-phosphorosopurin-6-amine
CID 57110561
1-(6-aminopurin-9-yl)ethanone
CID 56662952
(2R,3R,4S,5S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 67217085
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
CID 175262953
(2R,3R,5S)-2-(6-aminopurin-9-yl)-2-chloro-5-(hydroxymethyl)oxolan-3-ol
CID 145088486
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
(6-aminopurin-9-yl) acetate
CID 57119110
(6-aminopurin-9-yl) formate
CID 57250144
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354

Frequently Asked Questions

What is the IUPAC name of 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine?
The IUPAC name of 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine (CID 118952562) is 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine.
What is the SMILES notation for 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine?
The canonical SMILES for 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine is Nc1ncnc2c1ncn2C12CP1(=O)CO2.
What is the InChIKey of 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine?
The InChIKey is KNKFSMVNFRYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N5O2P/c9-6-5-7(11-2-10-6)13(3-12-5)8-1-16(8,14)4-15-8/h2-3H,1,4H2,(H2,9,10,11).
What are the key properties of 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine?
9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine has a molecular weight of 237.16 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-oxo-3-oxa-1λ5-phosphabicyclo[2.1.0]pentan-4-yl)purin-6-amine is sourced from PubChem (CID 118952562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).