3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

C21H32N7O3P — CID 144955104

IUPAC3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESC/C=N\c1ncnc2c1ncn2C1CCC(COP(OCCC#N)N(C(C)C)C(C)C)O1
InChIInChI=1S/C21H32N7O3P/c1-6-23-20-19-21(25-13-24-20)27(14-26-19)18-9-8-17(31-18)12-30-32(29-11-7-10-22)28(15(2)3)16(4)5/h6,13-18H,7-9,11-12H2,1-5H3/b23-6-
InChIKeyPBCZLKBPEKKYQQ-OUBWWKSTSA-N
MW461.51 g/mol
LogP4.52
Rot. Bonds11

About 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (PubChem CID 144955104) has the molecular formula C21H32N7O3P and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
PubChem CID144955104
Molecular FormulaC21H32N7O3P
Molecular Weight461.51 g/mol
Exact Mass461.23
IUPAC Name3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESC/C=N\c1ncnc2c1ncn2C1CCC(COP(OCCC#N)N(C(C)C)C(C)C)O1
InChIInChI=1S/C21H32N7O3P/c1-6-23-20-19-21(25-13-24-20)27(14-26-19)18-9-8-17(31-18)12-30-32(29-11-7-10-22)28(15(2)3)16(4)5/h6,13-18H,7-9,11-12H2,1-5H3/b23-6-
InChIKeyPBCZLKBPEKKYQQ-OUBWWKSTSA-N
XLogP4.52
TPSA110.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060
3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88553014
[2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium
CID 144955117
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate;N'-[9-[(2R,4S,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(methylamino)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide;[(2S,3S,5R)-3-[[[(2S,3S,5R)-5-[6-(dimethylaminomethylideneamino)purin-9-yl]-3-(methylamino)oxolan-2-yl]methoxy-propoxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
CID 159637075
N-[9-[(2R,3R,4R,5S)-4-amino-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-3-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 155054005
[(2S,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (CID 144955104) is 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is C/C=N\c1ncnc2c1ncn2C1CCC(COP(OCCC#N)N(C(C)C)C(C)C)O1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The InChIKey is PBCZLKBPEKKYQQ-OUBWWKSTSA-N. The full InChI is InChI=1S/C21H32N7O3P/c1-6-23-20-19-21(25-13-24-20)27(14-26-19)18-9-8-17(31-18)12-30-32(29-11-7-10-22)28(15(2)3)16(4)5/h6,13-18H,7-9,11-12H2,1-5H3/b23-6-.
What are the key properties of 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile has a molecular weight of 461.51 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[[5-[6-[(Z)-ethylideneamino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 144955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).