ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate

C22H32FN6O6P — CID 145045901

IUPACethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
SMILESCC.CCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN6O6P.C2H6/c1-3-32-16(28)9-24-34(33-10-13-4-5-15(30-2)14(21)8-13)12-31-7-6-27-11-23-17-18(27)25-20(22)26-19(17)29;1-2/h4-5,8,11,24H,3,6-7,9-10,12H2,1-2H3,(H3,22,25,26,29);1-2H3
InChIKeySTMNIOIGTYNAEB-UHFFFAOYSA-N
MW526.51 g/mol
LogP2.53
Rot. Bonds13

About ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate

ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate (PubChem CID 145045901) has the molecular formula C22H32FN6O6P and a molecular weight of 526.51 g/mol. Its IUPAC name is ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
PubChem CID145045901
Molecular FormulaC22H32FN6O6P
Molecular Weight526.51 g/mol
Exact Mass526.21
IUPAC Nameethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
SMILESCC.CCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN6O6P.C2H6/c1-3-32-16(28)9-24-34(33-10-13-4-5-15(30-2)14(21)8-13)12-31-7-6-27-11-23-17-18(27)25-20(22)26-19(17)29;1-2/h4-5,8,11,24H,3,6-7,9-10,12H2,1-2H3,(H3,22,25,26,29);1-2H3
InChIKeySTMNIOIGTYNAEB-UHFFFAOYSA-N
XLogP2.53
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
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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Related Compounds

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate
CID 145045885
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
CID 145045997
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046122
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953877
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
CID 145046102
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxyethyl] 4,4-dimethylpentanethioate
CID 136953907
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953693

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate?
The IUPAC name of ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate (CID 145045901) is ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate.
What is the SMILES notation for ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate?
The canonical SMILES for ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate is CC.CCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1.
What is the InChIKey of ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate?
The InChIKey is STMNIOIGTYNAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN6O6P.C2H6/c1-3-32-16(28)9-24-34(33-10-13-4-5-15(30-2)14(21)8-13)12-31-7-6-27-11-23-17-18(27)25-20(22)26-19(17)29;1-2/h4-5,8,11,24H,3,6-7,9-10,12H2,1-2H3,(H3,22,25,26,29);1-2H3.
What are the key properties of ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate?
ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate has a molecular weight of 526.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate is sourced from PubChem (CID 145045901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).