benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

C30H38N7O7P — CID 135908448

IUPACbenzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38N7O7P/c1-22(2)17-25(29(39)42-18-23-11-7-5-8-12-23)35-45(40,44-24-13-9-6-10-14-24)43-16-15-41-21-37-20-31-26-27(37)33-30(34-28(26)38)32-19-36(3)4/h5-14,19-20,22,25H,15-18,21H2,1-4H3,(H,35,40)(H,33,34,38)/b32-19+/t25-,45?/m0/s1
InChIKeyFASYGIHFGXMLRK-JQVXRKSESA-N
MW639.65 g/mol
LogP4.27
Rot. Bonds17

About benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 135908448) has the molecular formula C30H38N7O7P and a molecular weight of 639.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
PubChem CID135908448
Molecular FormulaC30H38N7O7P
Molecular Weight639.65 g/mol
Exact Mass639.26
IUPAC Namebenzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38N7O7P/c1-22(2)17-25(29(39)42-18-23-11-7-5-8-12-23)35-45(40,44-24-13-9-6-10-14-24)43-16-15-41-21-37-20-31-26-27(37)33-30(34-28(26)38)32-19-36(3)4/h5-14,19-20,22,25H,15-18,21H2,1-4H3,(H,35,40)(H,33,34,38)/b32-19+/t25-,45?/m0/s1
InChIKeyFASYGIHFGXMLRK-JQVXRKSESA-N
XLogP4.27
TPSA162.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]acetate
CID 135908430
tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135908406
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 174180528
butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136954731
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
CID 169219218
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
benzyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
CID 135873974
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 155655212

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 135908448) is benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The InChIKey is FASYGIHFGXMLRK-JQVXRKSESA-N. The full InChI is InChI=1S/C30H38N7O7P/c1-22(2)17-25(29(39)42-18-23-11-7-5-8-12-23)35-45(40,44-24-13-9-6-10-14-24)43-16-15-41-21-37-20-31-26-27(37)33-30(34-28(26)38)32-19-36(3)4/h5-14,19-20,22,25H,15-18,21H2,1-4H3,(H,35,40)(H,33,34,38)/b32-19+/t25-,45?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 639.65 g/mol, XLogP of 4.27, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 135908448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).