2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C23H33BrN5O6P — CID 163798476

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCOC(CC)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1
InChIInChI=1S/C23H33BrN5O6P/c1-3-5-10-33-19(4-2)14-35-36(31,34-13-17-7-6-8-18(24)12-17)16-32-11-9-29-15-26-20-21(29)27-23(25)28-22(20)30/h6-8,12,15,19H,3-5,9-11,13-14,16H2,1-2H3,(H3,25,27,28,30)
InChIKeyAJFLDNKSHBWPAR-UHFFFAOYSA-N
MW586.42 g/mol
LogP4.46
Rot. Bonds16

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 163798476) has the molecular formula C23H33BrN5O6P and a molecular weight of 586.42 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID163798476
Molecular FormulaC23H33BrN5O6P
Molecular Weight586.42 g/mol
Exact Mass585.14
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCOC(CC)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1
InChIInChI=1S/C23H33BrN5O6P/c1-3-5-10-33-19(4-2)14-35-36(31,34-13-17-7-6-8-18(24)12-17)16-32-11-9-29-15-26-20-21(29)27-23(25)28-22(20)30/h6-8,12,15,19H,3-5,9-11,13-14,16H2,1-2H3,(H3,25,27,28,30)
InChIKeyAJFLDNKSHBWPAR-UHFFFAOYSA-N
XLogP4.46
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014482
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014056
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate
CID 136953744
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161267381
2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014188
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953830
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
CID 137248151
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158741377
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 163798476) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCOC(CC)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is AJFLDNKSHBWPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN5O6P/c1-3-5-10-33-19(4-2)14-35-36(31,34-13-17-7-6-8-18(24)12-17)16-32-11-9-29-15-26-20-21(29)27-23(25)28-22(20)30/h6-8,12,15,19H,3-5,9-11,13-14,16H2,1-2H3,(H3,25,27,28,30).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 586.42 g/mol, XLogP of 4.46, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 163798476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).