[(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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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).