[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate

C29H42N3O12P — CID 168749736

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
SMILESCCCCC#CNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(OCC)OCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cn1
InChIInChI=1S/C29H42N3O12P/c1-7-10-11-12-16-30-29(36)32-24-14-13-22(18-31-24)43-28-27(42-21(6)35)26(41-20(5)34)25(40-19(4)33)23(44-28)15-17-45(37,38-8-2)39-9-3/h13-14,18,23,25-28H,7-11,15,17H2,1-6H3,(H2,30,31,32,36)/t23-,25-,26+,27+,28+/m1/s1
InChIKeyMPYXDCSFDYKTFX-NWWWPDLMSA-N
MW655.64 g/mol
LogP3.91
Rot. Bonds15

About [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate (PubChem CID 168749736) has the molecular formula C29H42N3O12P and a molecular weight of 655.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
PubChem CID168749736
Molecular FormulaC29H42N3O12P
Molecular Weight655.64 g/mol
Exact Mass655.25
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate
SMILESCCCCC#CNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(OCC)OCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cn1
InChIInChI=1S/C29H42N3O12P/c1-7-10-11-12-16-30-29(36)32-24-14-13-22(18-31-24)43-28-27(42-21(6)35)26(41-20(5)34)25(40-19(4)33)23(44-28)15-17-45(37,38-8-2)39-9-3/h13-14,18,23,25-28H,7-11,15,17H2,1-6H3,(H2,30,31,32,36)/t23-,25-,26+,27+,28+/m1/s1
InChIKeyMPYXDCSFDYKTFX-NWWWPDLMSA-N
XLogP3.91
TPSA186.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate (CID 168749736) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate is CCCCC#CNC(=O)Nc1ccc(O[C@H]2O[C@H](CCP(=O)(OCC)OCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cn1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate?
The InChIKey is MPYXDCSFDYKTFX-NWWWPDLMSA-N. The full InChI is InChI=1S/C29H42N3O12P/c1-7-10-11-12-16-30-29(36)32-24-14-13-22(18-31-24)43-28-27(42-21(6)35)26(41-20(5)34)25(40-19(4)33)23(44-28)15-17-45(37,38-8-2)39-9-3/h13-14,18,23,25-28H,7-11,15,17H2,1-6H3,(H2,30,31,32,36)/t23-,25-,26+,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate has a molecular weight of 655.64 g/mol, XLogP of 3.91, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(2-diethoxyphosphorylethyl)-6-[[6-(hex-1-ynylcarbamoylamino)-3-pyridinyl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 168749736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).