tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H46N5O9PSi2 — CID 10372184

IUPACtert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C\P(=O)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C26H46N5O9PSi2/c1-25(2,3)37-23(32)31(24(33)38-26(4,5)6)22-28-20-19(21(29-22)35-7)27-18-30(20)36-16-14-15-17-41(34,39-42(8,9)10)40-43(11,12)13/h15,17-18H,14,16H2,1-13H3/b17-15-
InChIKeyZKCZRNPUPGCEMI-ICFOKQHNSA-N
MW659.83 g/mol
LogP6.74
Rot. Bonds11

About tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10372184) has the molecular formula C26H46N5O9PSi2 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10372184
Molecular FormulaC26H46N5O9PSi2
Molecular Weight659.83 g/mol
Exact Mass659.26
IUPAC Nametert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C\P(=O)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C26H46N5O9PSi2/c1-25(2,3)37-23(32)31(24(33)38-26(4,5)6)22-28-20-19(21(29-22)35-7)27-18-30(20)36-16-14-15-17-41(34,39-42(8,9)10)40-43(11,12)13/h15,17-18H,14,16H2,1-13H3/b17-15-
InChIKeyZKCZRNPUPGCEMI-ICFOKQHNSA-N
XLogP6.74
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10372184) is tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCC/C=C\P(=O)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZKCZRNPUPGCEMI-ICFOKQHNSA-N. The full InChI is InChI=1S/C26H46N5O9PSi2/c1-25(2,3)37-23(32)31(24(33)38-26(4,5)6)22-28-20-19(21(29-22)35-7)27-18-30(20)36-16-14-15-17-41(34,39-42(8,9)10)40-43(11,12)13/h15,17-18H,14,16H2,1-13H3/b17-15-.
What are the key properties of tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 659.83 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(Z)-4-bis(trimethylsilyloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10372184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).