methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate

C20H27N6O6P — CID 143173721

IUPACmethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
SMILESCOC(=O)CNP(OCC(CC(C)n1cnc2c(=O)[nH]c(N)nc21)OC)Oc1ccccc1
InChIInChI=1S/C20H27N6O6P/c1-13(26-12-22-17-18(26)24-20(21)25-19(17)28)9-15(29-2)11-31-33(23-10-16(27)30-3)32-14-7-5-4-6-8-14/h4-8,12-13,15,23H,9-11H2,1-3H3,(H3,21,24,25,28)
InChIKeyUMKVRUSANGNTGC-UHFFFAOYSA-N
MW478.45 g/mol
LogP1.75
Rot. Bonds12

About methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate

methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate (PubChem CID 143173721) has the molecular formula C20H27N6O6P and a molecular weight of 478.45 g/mol. Its IUPAC name is methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
PubChem CID143173721
Molecular FormulaC20H27N6O6P
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Namemethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
SMILESCOC(=O)CNP(OCC(CC(C)n1cnc2c(=O)[nH]c(N)nc21)OC)Oc1ccccc1
InChIInChI=1S/C20H27N6O6P/c1-13(26-12-22-17-18(26)24-20(21)25-19(17)28)9-15(29-2)11-31-33(23-10-16(27)30-3)32-14-7-5-4-6-8-14/h4-8,12-13,15,23H,9-11H2,1-3H3,(H3,21,24,25,28)
InChIKeyUMKVRUSANGNTGC-UHFFFAOYSA-N
XLogP1.75
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327511
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 136628458
propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 177345570
cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
CID 143327826
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
CID 166913945
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
CID 174180538
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate?
The IUPAC name of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate (CID 143173721) is methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate is COC(=O)CNP(OCC(CC(C)n1cnc2c(=O)[nH]c(N)nc21)OC)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate?
The InChIKey is UMKVRUSANGNTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N6O6P/c1-13(26-12-22-17-18(26)24-20(21)25-19(17)28)9-15(29-2)11-31-33(23-10-16(27)30-3)32-14-7-5-4-6-8-14/h4-8,12-13,15,23H,9-11H2,1-3H3,(H3,21,24,25,28).
What are the key properties of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate?
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate has a molecular weight of 478.45 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 143173721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).