2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C26H30N5O7P — CID 136953588

IUPAC2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C26H30N5O7P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33)
InChIKeyADDQEDGVAHIOGN-UHFFFAOYSA-N
MW555.53 g/mol
LogP3.61
Rot. Bonds13

About 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953588) has the molecular formula C26H30N5O7P and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953588
Molecular FormulaC26H30N5O7P
Molecular Weight555.53 g/mol
Exact Mass555.19
IUPAC Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C26H30N5O7P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33)
InChIKeyADDQEDGVAHIOGN-UHFFFAOYSA-N
XLogP3.61
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953588) is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is ADDQEDGVAHIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O7P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33).
What are the key properties of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 555.53 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).