benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

C26H31N6O7P — CID 135908426

IUPACbenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N6O7P/c1-18(2)21(25(34)37-15-19-9-5-3-6-10-19)31-40(35,39-20-11-7-4-8-12-20)38-14-13-36-17-32-16-28-22-23(32)29-26(27)30-24(22)33/h3-12,16,18,21H,13-15,17H2,1-2H3,(H,31,35)(H3,27,29,30,33)/t21-,40?/m0/s1
InChIKeyGAHANTYKZUWOLK-IJMHSEOPSA-N
MW570.54 g/mol
LogP3.24
Rot. Bonds14

About benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate

benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 135908426) has the molecular formula C26H31N6O7P and a molecular weight of 570.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
PubChem CID135908426
Molecular FormulaC26H31N6O7P
Molecular Weight570.54 g/mol
Exact Mass570.20
IUPAC Namebenzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N6O7P/c1-18(2)21(25(34)37-15-19-9-5-3-6-10-19)31-40(35,39-20-11-7-4-8-12-20)38-14-13-36-17-32-16-28-22-23(32)29-26(27)30-24(22)33/h3-12,16,18,21H,13-15,17H2,1-2H3,(H,31,35)(H3,27,29,30,33)/t21-,40?/m0/s1
InChIKeyGAHANTYKZUWOLK-IJMHSEOPSA-N
XLogP3.24
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 53.24
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'}

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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
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-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 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]-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]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate (CID 135908426) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate is CC(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]-3-methylbutanoate?
The InChIKey is GAHANTYKZUWOLK-IJMHSEOPSA-N. The full InChI is InChI=1S/C26H31N6O7P/c1-18(2)21(25(34)37-15-19-9-5-3-6-10-19)31-40(35,39-20-11-7-4-8-12-20)38-14-13-36-17-32-16-28-22-23(32)29-26(27)30-24(22)33/h3-12,16,18,21H,13-15,17H2,1-2H3,(H,31,35)(H3,27,29,30,33)/t21-,40?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 570.54 g/mol, XLogP of 3.24, 14 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]-3-methylbutanoate is sourced from PubChem (CID 135908426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).