N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide

C31H49F3N9O6P — CID 167607035

IUPACN-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]CCOP(O[C@@H]1C(OCCCCCCNC(=O)C(F)(F)F)[C@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C31H49F3N9O6P/c1-9-22-24(49-50(47-17-15-35-6)43(20(2)3)21(4)5)25(46-16-13-11-10-12-14-36-29(45)31(32,33)34)28(48-22)42-19-37-23-26(42)39-30(40-27(23)44)38-18-41(7)8/h18-22,24-25,28H,9-17H2,1-5,7-8H3,(H,36,45)(H,39,40,44)/t22-,24+,25?,28-,50?/m1/s1
InChIKeyREVRVTMMXNGLTN-HDJBEVRXSA-N
MW731.76 g/mol
LogP4.94
Rot. Bonds20

About N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide

N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide (PubChem CID 167607035) has the molecular formula C31H49F3N9O6P and a molecular weight of 731.76 g/mol. Its IUPAC name is N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide
PubChem CID167607035
Molecular FormulaC31H49F3N9O6P
Molecular Weight731.76 g/mol
Exact Mass731.35
IUPAC NameN-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]CCOP(O[C@@H]1C(OCCCCCCNC(=O)C(F)(F)F)[C@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C31H49F3N9O6P/c1-9-22-24(49-50(47-17-15-35-6)43(20(2)3)21(4)5)25(46-16-13-11-10-12-14-36-29(45)31(32,33)34)28(48-22)42-19-37-23-26(42)39-30(40-27(23)44)38-18-41(7)8/h18-22,24-25,28H,9-17H2,1-5,7-8H3,(H,36,45)(H,39,40,44)/t22-,24+,25?,28-,50?/m1/s1
InChIKeyREVRVTMMXNGLTN-HDJBEVRXSA-N
XLogP4.94
TPSA152.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 169408485
N'-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166359
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135742510
N'-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166362
N-[9-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-fluoropurin-6-yl]benzamide
CID 158314216
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135547579
[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 174137926
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135483571
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094102
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
4-[(2R,4S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid;[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-6-[5-[6-[(2R,3S,5R)-2-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl benzoate;[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-6-[5-[6-[(2R,3S,5R)-2-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl benzoate;[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-6-[5-[6-[(2R,3S,5R)-2-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-5-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl benzoate;ethane;oxolane-2,5-dione
CID 159204657
[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
CID 159328065

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide (CID 167607035) is N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide is [C-]#[N+]CCOP(O[C@@H]1C(OCCCCCCNC(=O)C(F)(F)F)[C@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)O[C@@H]1CC)N(C(C)C)C(C)C.
What is the InChIKey of N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide?
The InChIKey is REVRVTMMXNGLTN-HDJBEVRXSA-N. The full InChI is InChI=1S/C31H49F3N9O6P/c1-9-22-24(49-50(47-17-15-35-6)43(20(2)3)21(4)5)25(46-16-13-11-10-12-14-36-29(45)31(32,33)34)28(48-22)42-19-37-23-26(42)39-30(40-27(23)44)38-18-41(7)8/h18-22,24-25,28H,9-17H2,1-5,7-8H3,(H,36,45)(H,39,40,44)/t22-,24+,25?,28-,50?/m1/s1.
What are the key properties of N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide?
N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide has a molecular weight of 731.76 g/mol, XLogP of 4.94, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167607035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).