benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate

C41H45N7O12P2 — CID 146001117

IUPACbenzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)P(=O)(OCC(COP(=O)(Oc1ccccc1)N(C)CC(=O)OCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
InChIInChI=1S/C41H45N7O12P2/c1-46(23-36(49)54-25-31-15-7-3-8-16-31)61(52,59-33-19-11-5-12-20-33)57-27-35(56-30-48-29-43-38-39(48)44-41(42)45-40(38)51)28-58-62(53,60-34-21-13-6-14-22-34)47(2)24-37(50)55-26-32-17-9-4-10-18-32/h3-22,29,35H,23-28,30H2,1-2H3,(H3,42,44,45,51)
InChIKeyXTLKCTRXHGDEMC-UHFFFAOYSA-N
MW889.80 g/mol
LogP5.80
Rot. Bonds23

About benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate

benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate (PubChem CID 146001117) has the molecular formula C41H45N7O12P2 and a molecular weight of 889.80 g/mol. Its IUPAC name is benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate
PubChem CID146001117
Molecular FormulaC41H45N7O12P2
Molecular Weight889.80 g/mol
Exact Mass889.26
IUPAC Namebenzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)P(=O)(OCC(COP(=O)(Oc1ccccc1)N(C)CC(=O)OCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
InChIInChI=1S/C41H45N7O12P2/c1-46(23-36(49)54-25-31-15-7-3-8-16-31)61(52,59-33-19-11-5-12-20-33)57-27-35(56-30-48-29-43-38-39(48)44-41(42)45-40(38)51)28-58-62(53,60-34-21-13-6-14-22-34)47(2)24-37(50)55-26-32-17-9-4-10-18-32/h3-22,29,35H,23-28,30H2,1-2H3,(H3,42,44,45,51)
InChIKeyXTLKCTRXHGDEMC-UHFFFAOYSA-N
XLogP5.80
TPSA228.96 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.80
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate with MolForge

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Related Compounds

benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(1-naphthyloxy)phosphoryl]amino]propanoate
CID 135908417
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
1-phenylethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135874049
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]propanoate
CID 135908419
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 135908423
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 135908425
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]-3-methyl-butanoate
CID 135908426
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]-4-methyl-pentanoate
CID 135908428
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxy-phosphoryl]amino]acetate
CID 135908430
2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 135925138
[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135958975
benzyl (2S)-2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propoxy]-phenoxy-phosphoryl]amino]propanoate
CID 137631493

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate (CID 146001117) is benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate is CN(CC(=O)OCc1ccccc1)P(=O)(OCC(COP(=O)(Oc1ccccc1)N(C)CC(=O)OCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.
What is the InChIKey of benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate?
The InChIKey is XTLKCTRXHGDEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O12P2/c1-46(23-36(49)54-25-31-15-7-3-8-16-31)61(52,59-33-19-11-5-12-20-33)57-27-35(56-30-48-29-43-38-39(48)44-41(42)45-40(38)51)28-58-62(53,60-34-21-13-6-14-22-34)47(2)24-37(50)55-26-32-17-9-4-10-18-32/h3-22,29,35H,23-28,30H2,1-2H3,(H3,42,44,45,51).
What are the key properties of benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate?
benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate has a molecular weight of 889.80 g/mol, XLogP of 5.80, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-phenoxyphosphoryl]oxypropoxy]-phenoxyphosphoryl]-methylamino]acetate is sourced from PubChem (CID 146001117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).