[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate

C22H28N5O8P — CID 90813658

IUPAC[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(O)(OP=O)OC(=O)C(C)(C)C)c3)c2n1
InChIInChI=1S/C22H28N5O8P/c1-21(2,3)18(28)34-22(30,35-36-31)11-13-6-5-7-14(10-13)12-27-17-15(24-20(27)29)16(23)25-19(26-17)33-9-8-32-4/h5-7,10,30H,8-9,11-12H2,1-4H3,(H,24,29)(H2,23,25,26)
InChIKeyRMOOOZBFVXBDNB-UHFFFAOYSA-N
MW521.47 g/mol
LogP1.78
Rot. Bonds11

About [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate

[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate (PubChem CID 90813658) has the molecular formula C22H28N5O8P and a molecular weight of 521.47 g/mol. Its IUPAC name is [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate
PubChem CID90813658
Molecular FormulaC22H28N5O8P
Molecular Weight521.47 g/mol
Exact Mass521.17
IUPAC Name[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(O)(OP=O)OC(=O)C(C)(C)C)c3)c2n1
InChIInChI=1S/C22H28N5O8P/c1-21(2,3)18(28)34-22(30,35-36-31)11-13-6-5-7-14(10-13)12-27-17-15(24-20(27)29)16(23)25-19(26-17)33-9-8-32-4/h5-7,10,30H,8-9,11-12H2,1-4H3,(H,24,29)(H2,23,25,26)
InChIKeyRMOOOZBFVXBDNB-UHFFFAOYSA-N
XLogP1.78
TPSA180.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
CID 158969261
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24900208
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate (CID 90813658) is [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(O)(OP=O)OC(=O)C(C)(C)C)c3)c2n1.
What is the InChIKey of [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate?
The InChIKey is RMOOOZBFVXBDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N5O8P/c1-21(2,3)18(28)34-22(30,35-36-31)11-13-6-5-7-14(10-13)12-27-17-15(24-20(27)29)16(23)25-19(26-17)33-9-8-32-4/h5-7,10,30H,8-9,11-12H2,1-4H3,(H,24,29)(H2,23,25,26).
What are the key properties of [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate?
[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate has a molecular weight of 521.47 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90813658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).