pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H36FN6O7P — CID 174086408

IUPACpentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCCCCCOC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC2(F)C(C1O)[C@@H]2n1cnc2c(N)nc(C)nc21)Oc1cccc2ccccc12
InChIInChI=1S/C30H36FN6O7P/c1-4-5-8-14-41-29(39)17(2)36-45(40,44-21-13-9-11-19-10-6-7-12-20(19)21)42-15-22-25(38)23-26(30(23,31)43-22)37-16-33-24-27(32)34-18(3)35-28(24)37/h6-7,9-13,16-17,22-23,25-26,38H,4-5,8,14-15H2,1-3H3,(H,36,40)(H2,32,34,35)/t17-,22-,23?,25?,26+,30?,45?/m1/s1
InChIKeyYUTXYFUDYSOFJO-UCNWDGGNSA-N
MW642.63 g/mol
LogP4.38
Rot. Bonds13

About pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 174086408) has the molecular formula C30H36FN6O7P and a molecular weight of 642.63 g/mol. Its IUPAC name is pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID174086408
Molecular FormulaC30H36FN6O7P
Molecular Weight642.63 g/mol
Exact Mass642.24
IUPAC Namepentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCCCCCOC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC2(F)C(C1O)[C@@H]2n1cnc2c(N)nc(C)nc21)Oc1cccc2ccccc12
InChIInChI=1S/C30H36FN6O7P/c1-4-5-8-14-41-29(39)17(2)36-45(40,44-21-13-9-11-19-10-6-7-12-20(19)21)42-15-22-25(38)23-26(30(23,31)43-22)37-16-33-24-27(32)34-18(3)35-28(24)37/h6-7,9-13,16-17,22-23,25-26,38H,4-5,8,14-15H2,1-3H3,(H,36,40)(H2,32,34,35)/t17-,22-,23?,25?,26+,30?,45?/m1/s1
InChIKeyYUTXYFUDYSOFJO-UCNWDGGNSA-N
XLogP4.38
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 174086411
butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 70914051
propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 118880230
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 122527377
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 122527319
tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 147862472
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
pentyl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129152015
2-methylpropyl 2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129152206
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 158158077
(2,4-difluorophenyl)methyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 46852334
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 56600551

Frequently Asked Questions

What is the IUPAC name of pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 174086408) is pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCCOC(=O)[C@@H](C)NP(=O)(OC[C@H]1OC2(F)C(C1O)[C@@H]2n1cnc2c(N)nc(C)nc21)Oc1cccc2ccccc12.
What is the InChIKey of pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is YUTXYFUDYSOFJO-UCNWDGGNSA-N. The full InChI is InChI=1S/C30H36FN6O7P/c1-4-5-8-14-41-29(39)17(2)36-45(40,44-21-13-9-11-19-10-6-7-12-20(19)21)42-15-22-25(38)23-26(30(23,31)43-22)37-16-33-24-27(32)34-18(3)35-28(24)37/h6-7,9-13,16-17,22-23,25-26,38H,4-5,8,14-15H2,1-3H3,(H,36,40)(H2,32,34,35)/t17-,22-,23?,25?,26+,30?,45?/m1/s1.
What are the key properties of pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 642.63 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R)-2-[[[(3R,4R,6S)-6-(6-amino-2-methylpurin-9-yl)-1-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174086408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).