methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate

C21H26BrN6O6P — CID 153397084

IUPACmethyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(OC)nc(N)nc32)C1)Oc1ccccc1Br
InChIInChI=1S/C21H26BrN6O6P/c1-12(20(29)32-3)27-35(30,34-16-7-5-4-6-15(16)22)33-10-13-8-14(9-13)28-11-24-17-18(28)25-21(23)26-19(17)31-2/h4-7,11-14H,8-10H2,1-3H3,(H,27,30)(H2,23,25,26)/t12-,13?,14?,35?/m0/s1
InChIKeyBPDIASFGJNUTER-VOHUREDLSA-N
MW569.35 g/mol
LogP3.49
Rot. Bonds10

About methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate (PubChem CID 153397084) has the molecular formula C21H26BrN6O6P and a molecular weight of 569.35 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate
PubChem CID153397084
Molecular FormulaC21H26BrN6O6P
Molecular Weight569.35 g/mol
Exact Mass568.08
IUPAC Namemethyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(OC)nc(N)nc32)C1)Oc1ccccc1Br
InChIInChI=1S/C21H26BrN6O6P/c1-12(20(29)32-3)27-35(30,34-16-7-5-4-6-15(16)22)33-10-13-8-14(9-13)28-11-24-17-18(28)25-21(23)26-19(17)31-2/h4-7,11-14H,8-10H2,1-3H3,(H,27,30)(H2,23,25,26)/t12-,13?,14?,35?/m0/s1
InChIKeyBPDIASFGJNUTER-VOHUREDLSA-N
XLogP3.49
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 153397095
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153397037
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate
CID 156688319
methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(4-bromophenoxy)phosphoryl]-methylamino]propanoate
CID 156758297
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 175994539
methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 70914000
propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 175921192
carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate
CID 159623342
methyl 2-[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
CID 130280585
methyl 2-[[(4S)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
CID 130280559
2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123987892
ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 57345285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate (CID 153397084) is methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(OC)nc(N)nc32)C1)Oc1ccccc1Br.
What is the InChIKey of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate?
The InChIKey is BPDIASFGJNUTER-VOHUREDLSA-N. The full InChI is InChI=1S/C21H26BrN6O6P/c1-12(20(29)32-3)27-35(30,34-16-7-5-4-6-15(16)22)33-10-13-8-14(9-13)28-11-24-17-18(28)25-21(23)26-19(17)31-2/h4-7,11-14H,8-10H2,1-3H3,(H,27,30)(H2,23,25,26)/t12-,13?,14?,35?/m0/s1.
What are the key properties of methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate has a molecular weight of 569.35 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 153397084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).