[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid

C10H13ClN5O3P — CID 88548050

IUPAC[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
SMILESNc1nc(Cl)c2ncn(C/C=C\CCP(=O)(O)O)c2n1
InChIInChI=1S/C10H13ClN5O3P/c11-8-7-9(15-10(12)14-8)16(6-13-7)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,12,14,15)(H2,17,18,19)/b2-1-
InChIKeyBCIZAQMEBRAVHE-UPHRSURJSA-N
MW317.67 g/mol
LogP1.19
Rot. Bonds5

About [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid

[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid (PubChem CID 88548050) has the molecular formula C10H13ClN5O3P and a molecular weight of 317.67 g/mol. Its IUPAC name is [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
PubChem CID88548050
Molecular FormulaC10H13ClN5O3P
Molecular Weight317.67 g/mol
Exact Mass317.04
IUPAC Name[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
SMILESNc1nc(Cl)c2ncn(C/C=C\CCP(=O)(O)O)c2n1
InChIInChI=1S/C10H13ClN5O3P/c11-8-7-9(15-10(12)14-8)16(6-13-7)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,12,14,15)(H2,17,18,19)/b2-1-
InChIKeyBCIZAQMEBRAVHE-UPHRSURJSA-N
XLogP1.19
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.67
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
CID 87586817
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836
2-[2-(2-amino-6-chloropurin-9-yl)ethyl](114C)propane-1,3-diol
CID 10516417
6-chloro-9-ethenylpurin-2-amine
CID 15374495
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 123364298

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid (CID 88548050) is [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid is Nc1nc(Cl)c2ncn(C/C=C\CCP(=O)(O)O)c2n1.
What is the InChIKey of [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid?
The InChIKey is BCIZAQMEBRAVHE-UPHRSURJSA-N. The full InChI is InChI=1S/C10H13ClN5O3P/c11-8-7-9(15-10(12)14-8)16(6-13-7)4-2-1-3-5-20(17,18)19/h1-2,6H,3-5H2,(H2,12,14,15)(H2,17,18,19)/b2-1-.
What are the key properties of [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid?
[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid has a molecular weight of 317.67 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 88548050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).