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

C25H29N6O7P — CID 135908425

IUPACbenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N6O7P/c1-25(2,23(33)36-15-18-9-5-3-6-10-18)30-39(34,38-19-11-7-4-8-12-19)37-14-13-35-17-31-16-27-20-21(31)28-24(26)29-22(20)32/h3-12,16H,13-15,17H2,1-2H3,(H,30,34)(H3,26,28,29,32)
InChIKeyARLGFRIOIANYPC-UHFFFAOYSA-N
MW556.52 g/mol
LogP2.99
Rot. Bonds13

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

benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 135908425) has the molecular formula C25H29N6O7P and a molecular weight of 556.52 g/mol. Its IUPAC name is benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID135908425
Molecular FormulaC25H29N6O7P
Molecular Weight556.52 g/mol
Exact Mass556.18
IUPAC Namebenzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N6O7P/c1-25(2,23(33)36-15-18-9-5-3-6-10-18)30-39(34,38-19-11-7-4-8-12-19)37-14-13-35-17-31-16-27-20-21(31)28-24(26)29-22(20)32/h3-12,16H,13-15,17H2,1-2H3,(H,30,34)(H3,26,28,29,32)
InChIKeyARLGFRIOIANYPC-UHFFFAOYSA-N
XLogP2.99
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 52.99
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 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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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
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-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 (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
methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135964367
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]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 135908425) is benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CC(C)(NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is ARLGFRIOIANYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N6O7P/c1-25(2,23(33)36-15-18-9-5-3-6-10-18)30-39(34,38-19-11-7-4-8-12-19)37-14-13-35-17-31-16-27-20-21(31)28-24(26)29-22(20)32/h3-12,16H,13-15,17H2,1-2H3,(H,30,34)(H3,26,28,29,32).
What are the key properties of benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 556.52 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135908425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).