methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C24H27N6O6P — CID 153397095

IUPACmethyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1cccc2ccccc12
InChIInChI=1S/C24H27N6O6P/c1-14(23(32)34-2)29-37(33,36-19-9-5-7-16-6-3-4-8-18(16)19)35-12-15-10-17(11-15)30-13-26-20-21(30)27-24(25)28-22(20)31/h3-9,13-15,17H,10-12H2,1-2H3,(H,29,33)(H3,25,27,28,31)/t14-,15?,17?,37?/m0/s1
InChIKeySDAAZLWIRFDOET-SRYSYRCBSA-N
MW526.49 g/mol
LogP3.16
Rot. Bonds9

About methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 153397095) has the molecular formula C24H27N6O6P and a molecular weight of 526.49 g/mol. Its IUPAC name is methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID153397095
Molecular FormulaC24H27N6O6P
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Namemethyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1cccc2ccccc12
InChIInChI=1S/C24H27N6O6P/c1-14(23(32)34-2)29-37(33,36-19-9-5-7-16-6-3-4-8-18(16)19)35-12-15-10-17(11-15)30-13-26-20-21(30)27-24(25)28-22(20)31/h3-9,13-15,17H,10-12H2,1-2H3,(H,29,33)(H3,25,27,28,31)/t14-,15?,17?,37?/m0/s1
InChIKeySDAAZLWIRFDOET-SRYSYRCBSA-N
XLogP3.16
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 175921192
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 146688615
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314683
propan-2-yl (2S)-2-[[[(2R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2,3-dihydrofuran-5-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314693
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136630094
methyl (2S)-2-[[[3-(2-amino-6-methoxypurin-9-yl)cyclobutyl]methoxy-(2-bromophenoxy)phosphoryl]amino]propanoate
CID 153397084
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135908406
methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 153353956
butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136954731
methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 11848761
ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137002216

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 153397095) is methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1cccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is SDAAZLWIRFDOET-SRYSYRCBSA-N. The full InChI is InChI=1S/C24H27N6O6P/c1-14(23(32)34-2)29-37(33,36-19-9-5-7-16-6-3-4-8-18(16)19)35-12-15-10-17(11-15)30-13-26-20-21(30)27-24(25)28-22(20)31/h3-9,13-15,17H,10-12H2,1-2H3,(H,29,33)(H3,25,27,28,31)/t14-,15?,17?,37?/m0/s1.
What are the key properties of methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 526.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).