S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate

C19H23IN5O6PS — CID 149375302

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)CI)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H23IN5O6PS/c20-10-15(26)33-9-8-30-32(28,31-11-14-4-2-1-3-5-14)13-29-7-6-25-12-22-16-17(25)23-19(21)24-18(16)27/h1-5,12H,6-11,13H2,(H3,21,23,24,27)
InChIKeyYKPOETIUZNWDQZ-UHFFFAOYSA-N
MW607.37 g/mol
LogP2.80
Rot. Bonds13

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate (PubChem CID 149375302) has the molecular formula C19H23IN5O6PS and a molecular weight of 607.37 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
PubChem CID149375302
Molecular FormulaC19H23IN5O6PS
Molecular Weight607.37 g/mol
Exact Mass607.02
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)CI)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H23IN5O6PS/c20-10-15(26)33-9-8-30-32(28,31-11-14-4-2-1-3-5-14)13-29-7-6-25-12-22-16-17(25)23-19(21)24-18(16)27/h1-5,12H,6-11,13H2,(H3,21,23,24,27)
InChIKeyYKPOETIUZNWDQZ-UHFFFAOYSA-N
XLogP2.80
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953727
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-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953726
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 159341465
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014494
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-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
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 S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate (CID 149375302) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate is Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)CI)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate?
The InChIKey is YKPOETIUZNWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN5O6PS/c20-10-15(26)33-9-8-30-32(28,31-11-14-4-2-1-3-5-14)13-29-7-6-25-12-22-16-17(25)23-19(21)24-18(16)27/h1-5,12H,6-11,13H2,(H3,21,23,24,27).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate has a molecular weight of 607.37 g/mol, XLogP of 2.80, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate is sourced from PubChem (CID 149375302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).