benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate

C23H25N6O7P — CID 135908430

IUPACbenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate
SMILESNc1nc2c(ncn2COCCOP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H25N6O7P/c24-23-27-21-20(22(31)28-23)25-15-29(21)16-33-11-12-35-37(32,36-18-9-5-2-6-10-18)26-13-19(30)34-14-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,26,32)(H3,24,27,28,31)
InChIKeyDESPFOBOLFEBTB-UHFFFAOYSA-N
MW528.46 g/mol
LogP2.21
Rot. Bonds13

About benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate

benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 135908430) has the molecular formula C23H25N6O7P and a molecular weight of 528.46 g/mol. Its IUPAC name is benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate
PubChem CID135908430
Molecular FormulaC23H25N6O7P
Molecular Weight528.46 g/mol
Exact Mass528.15
IUPAC Namebenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate
SMILESNc1nc2c(ncn2COCCOP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H25N6O7P/c24-23-27-21-20(22(31)28-23)25-15-29(21)16-33-11-12-35-37(32,36-18-9-5-2-6-10-18)26-13-19(30)34-14-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,26,32)(H3,24,27,28,31)
InChIKeyDESPFOBOLFEBTB-UHFFFAOYSA-N
XLogP2.21
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 52.21
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

benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 135908448
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135908406
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136954731
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate (CID 135908430) is benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate is Nc1nc2c(ncn2COCCOP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1.
What is the InChIKey of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is DESPFOBOLFEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N6O7P/c24-23-27-21-20(22(31)28-23)25-15-29(21)16-33-11-12-35-37(32,36-18-9-5-2-6-10-18)26-13-19(30)34-14-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,26,32)(H3,24,27,28,31).
What are the key properties of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate?
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 528.46 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 135908430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).