2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one

C34H62N5O8P — CID 90437614

IUPAC2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2C(=O)N=C(N)N=C21)OCC1COC(C)(C)O1
InChIInChI=1S/C34H62N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-42-23-24-45-48(41,46-26-29-25-44-34(2,3)47-29)28-43-22-20-39-27-36-30-31(39)37-33(35)38-32(30)40/h27,29-30H,4-26,28H2,1-3H3,(H2,35,38,40)
InChIKeyCLQBTYRIDJIPIU-UHFFFAOYSA-N
MW699.87 g/mol
LogP6.58
Rot. Bonds29

About 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one

2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one (PubChem CID 90437614) has the molecular formula C34H62N5O8P and a molecular weight of 699.87 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one
PubChem CID90437614
Molecular FormulaC34H62N5O8P
Molecular Weight699.87 g/mol
Exact Mass699.43
IUPAC Name2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2C(=O)N=C(N)N=C21)OCC1COC(C)(C)O1
InChIInChI=1S/C34H62N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-42-23-24-45-48(41,46-26-29-25-44-34(2,3)47-29)28-43-22-20-39-27-36-30-31(39)37-33(35)38-32(30)40/h27,29-30H,4-26,28H2,1-3H3,(H2,35,38,40)
InChIKeyCLQBTYRIDJIPIU-UHFFFAOYSA-N
XLogP6.58
TPSA155.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one (CID 90437614) is 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2C(=O)N=C(N)N=C21)OCC1COC(C)(C)O1.
What is the InChIKey of 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one?
The InChIKey is CLQBTYRIDJIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-42-23-24-45-48(41,46-26-29-25-44-34(2,3)47-29)28-43-22-20-39-27-36-30-31(39)37-33(35)38-32(30)40/h27,29-30H,4-26,28H2,1-3H3,(H2,35,38,40).
What are the key properties of 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one?
2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one has a molecular weight of 699.87 g/mol, XLogP of 6.58, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-5H-purin-6-one is sourced from PubChem (CID 90437614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).