2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol

C26H30Cl2N5O7P — CID 157268747

About 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol

2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol (PubChem CID 157268747) has the molecular formula C26H30Cl2N5O7P and a molecular weight of 626.43 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol
• PubChem CID: 157268747
• Molecular Formula: C26H30Cl2N5O7P
• Molecular Weight: 626.43 g/mol
• Exact Mass: 625.13
• IUPAC Name: 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol
• SMILES: Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3cccc(Cl)c3)O2)c(=O)[nH]1.OCCC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C17H19ClN5O5P.C9H11ClO2/c18-12-3-1-2-11(8-12)13-4-6-27-29(25,28-13)10-26-7-5-23-9-20-14-15(23)21-17(19)22-16(14)24;10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,8-9,13H,4-7,10H2,(H3,19,21,22,24);1-3,6,9,11-12H,4-5H2
• InChIKey: AYHGDGGSOAYTQE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 174.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol?

The IUPAC name of 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol (CID 157268747) is 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol.

What is the SMILES notation for 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol?

The canonical SMILES for 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol is Nc1nc2c(ncn2CCOCP2(=O)OCCC(c3cccc(Cl)c3)O2)c(=O)[nH]1.OCCC(O)c1cccc(Cl)c1.

What is the InChIKey of 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol?

The InChIKey is AYHGDGGSOAYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN5O5P.C9H11ClO2/c18-12-3-1-2-11(8-12)13-4-6-27-29(25,28-13)10-26-7-5-23-9-20-14-15(23)21-17(19)22-16(14)24;10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,8-9,13H,4-7,10H2,(H3,19,21,22,24);1-3,6,9,11-12H,4-5H2.

What are the key properties of 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol?

2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol has a molecular weight of 626.43 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol is sourced from PubChem (CID 157268747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).