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

C24H27N6O7P — CID 135908419

IUPACbenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27N6O7P/c1-17(23(32)35-14-18-8-4-2-5-9-18)29-38(33,37-19-10-6-3-7-11-19)36-13-12-34-16-30-15-26-20-21(30)27-24(25)28-22(20)31/h2-11,15,17H,12-14,16H2,1H3,(H,29,33)(H3,25,27,28,31)/t17-,38?/m0/s1
InChIKeySNMXKBUUCRKSOO-FLDWNXGXSA-N
MW542.49 g/mol
LogP2.60
Rot. Bonds13

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

benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135908419) has the molecular formula C24H27N6O7P and a molecular weight of 542.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID135908419
Molecular FormulaC24H27N6O7P
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Namebenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27N6O7P/c1-17(23(32)35-14-18-8-4-2-5-9-18)29-38(33,37-19-10-6-3-7-11-19)36-13-12-34-16-30-15-26-20-21(30)27-24(25)28-22(20)31/h2-11,15,17H,12-14,16H2,1H3,(H,29,33)(H3,25,27,28,31)/t17-,38?/m0/s1
InChIKeySNMXKBUUCRKSOO-FLDWNXGXSA-N
XLogP2.60
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 52.60
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'}

Analyze benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ode-bn-pmeg
CID 135565845
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
dipentyl (2S)-2-[[[(1R)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-fluoro-ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate
CID 137291665
dipentyl (2S)-2-[[[(1S)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-fluoro-ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate
CID 137291676
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]ethoxymethyl]-1H-purin-6-one
CID 135531254
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 135908419) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SNMXKBUUCRKSOO-FLDWNXGXSA-N. The full InChI is InChI=1S/C24H27N6O7P/c1-17(23(32)35-14-18-8-4-2-5-9-18)29-38(33,37-19-10-6-3-7-11-19)36-13-12-34-16-30-15-26-20-21(30)27-24(25)28-22(20)31/h2-11,15,17H,12-14,16H2,1H3,(H,29,33)(H3,25,27,28,31)/t17-,38?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 542.49 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).