2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate

C22H32FN6O6P — CID 145045997

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
SMILESCCOC=O.COc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C)cc1F
InChIInChI=1S/C19H26FN6O4P.C3H6O2/c1-12(2)25-31(30-9-13-4-5-15(28-3)14(20)8-13)11-29-7-6-26-10-22-16-17(26)23-19(21)24-18(16)27;1-2-5-3-4/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H3,21,23,24,27);3H,2H2,1H3
InChIKeyCWYUIFQCEIZZJD-UHFFFAOYSA-N
MW526.51 g/mol
LogP2.53
Rot. Bonds13

About 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate (PubChem CID 145045997) has the molecular formula C22H32FN6O6P and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
PubChem CID145045997
Molecular FormulaC22H32FN6O6P
Molecular Weight526.51 g/mol
Exact Mass526.21
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
SMILESCCOC=O.COc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C)cc1F
InChIInChI=1S/C19H26FN6O4P.C3H6O2/c1-12(2)25-31(30-9-13-4-5-15(28-3)14(20)8-13)11-29-7-6-26-10-22-16-17(26)23-19(21)24-18(16)27;1-2-5-3-4/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H3,21,23,24,27);3H,2H2,1H3
InChIKeyCWYUIFQCEIZZJD-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
CID 145045901
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
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
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
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
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
CID 145046102
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953877
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-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 167599761
2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137301243

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate (CID 145045997) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate is CCOC=O.COc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate?
The InChIKey is CWYUIFQCEIZZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN6O4P.C3H6O2/c1-12(2)25-31(30-9-13-4-5-15(28-3)14(20)8-13)11-29-7-6-26-10-22-16-17(26)23-19(21)24-18(16)27;1-2-5-3-4/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H3,21,23,24,27);3H,2H2,1H3.
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate 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 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate is sourced from PubChem (CID 145045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).