tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H53N5O12P2 — CID 140909319

IUPACtert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[C-]#[N+]CCOP(OCCCC)OC[C@H]1O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C[C@@H]1OP(OCCC#N)OCCCC
InChIInChI=1S/C33H53N5O12P2/c1-10-12-19-42-51(45-22-17-35-9)46-24-26-25(50-52(43-20-13-11-2)44-21-14-16-34)23-28(47-26)37-18-15-27(36-29(37)39)38(30(40)48-32(3,4)5)31(41)49-33(6,7)8/h15,18,25-26,28H,10-14,17,19-24H2,1-8H3/t25-,26+,28+,51?,52?/m0/s1
InChIKeyWHWKPMJQBSDCGK-ZWOPVQSGSA-N
MW773.76 g/mol
LogP7.56
Rot. Bonds21

About tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 140909319) has the molecular formula C33H53N5O12P2 and a molecular weight of 773.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID140909319
Molecular FormulaC33H53N5O12P2
Molecular Weight773.76 g/mol
Exact Mass773.32
IUPAC Nametert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[C-]#[N+]CCOP(OCCCC)OC[C@H]1O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C[C@@H]1OP(OCCC#N)OCCCC
InChIInChI=1S/C33H53N5O12P2/c1-10-12-19-42-51(45-22-17-35-9)46-24-26-25(50-52(43-20-13-11-2)44-21-14-16-34)23-28(47-26)37-18-15-27(36-29(37)39)38(30(40)48-32(3,4)5)31(41)49-33(6,7)8/h15,18,25-26,28H,10-14,17,19-24H2,1-8H3/t25-,26+,28+,51?,52?/m0/s1
InChIKeyWHWKPMJQBSDCGK-ZWOPVQSGSA-N
XLogP7.56
TPSA183.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.76
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 140909319) is tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [C-]#[N+]CCOP(OCCCC)OC[C@H]1O[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)C[C@@H]1OP(OCCC#N)OCCCC.
What is the InChIKey of tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WHWKPMJQBSDCGK-ZWOPVQSGSA-N. The full InChI is InChI=1S/C33H53N5O12P2/c1-10-12-19-42-51(45-22-17-35-9)46-24-26-25(50-52(43-20-13-11-2)44-21-14-16-34)23-28(47-26)37-18-15-27(36-29(37)39)38(30(40)48-32(3,4)5)31(41)49-33(6,7)8/h15,18,25-26,28H,10-14,17,19-24H2,1-8H3/t25-,26+,28+,51?,52?/m0/s1.
What are the key properties of tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 773.76 g/mol, XLogP of 7.56, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R,4S,5R)-4-[butoxy(2-cyanoethoxy)phosphanyl]oxy-5-[[butoxy(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 140909319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).