N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane

C66H116N14O12P2Si2 — CID 157066411

IUPACN-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[C-]#[N+]CCOP1C(C(C)C)C(C)CC(C)N1C(C)C
InChIInChI=1S/C30H52N7O6PSi.C21H35N5O5Si.C15H29N2OP/c1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-11(2)15-13(5)10-14(6)17(12(3)4)19(15)18-9-8-16-7/h17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);11-15H,8-10H2,1-6H3/t21-,22-,24-,28-,44?;12-,13-,15-,19-;/m11./s1
InChIKeyABXQSRSSCFBSHZ-ZFKSMXIISA-N
MW1415.86 g/mol
LogP12.96
Rot. Bonds25

About N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane

N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane (PubChem CID 157066411) has the molecular formula C66H116N14O12P2Si2 and a molecular weight of 1415.86 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane
PubChem CID157066411
Molecular FormulaC66H116N14O12P2Si2
Molecular Weight1415.86 g/mol
Exact Mass1414.79
IUPAC NameN-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[C-]#[N+]CCOP1C(C(C)C)C(C)CC(C)N1C(C)C
InChIInChI=1S/C30H52N7O6PSi.C21H35N5O5Si.C15H29N2OP/c1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-11(2)15-13(5)10-14(6)17(12(3)4)19(15)18-9-8-16-7/h17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);11-15H,8-10H2,1-6H3/t21-,22-,24-,28-,44?;12-,13-,15-,19-;/m11./s1
InChIKeyABXQSRSSCFBSHZ-ZFKSMXIISA-N
XLogP12.96
TPSA304.81 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.86
LogP ≤ 512.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane with MolForge

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Related Compounds

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
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 172882969
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699523
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137225718
N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136704261
CID 160911649
CID 160911649
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 140772408
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 137095873
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
N-[9-[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]-2-methylpropanamide
CID 138113643
N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155054058

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane (CID 157066411) is N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.[C-]#[N+]CCOP1C(C(C)C)C(C)CC(C)N1C(C)C.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane?
The InChIKey is ABXQSRSSCFBSHZ-ZFKSMXIISA-N. The full InChI is InChI=1S/C30H52N7O6PSi.C21H35N5O5Si.C15H29N2OP/c1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;1-11(2)15-13(5)10-14(6)17(12(3)4)19(15)18-9-8-16-7/h17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);11-15H,8-10H2,1-6H3/t21-,22-,24-,28-,44?;12-,13-,15-,19-;/m11./s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane?
N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane has a molecular weight of 1415.86 g/mol, XLogP of 12.96, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-(2-isocyanoethoxy)-4,6-dimethyl-1,3-di(propan-2-yl)azaphosphinane is sourced from PubChem (CID 157066411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).