(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

C15H29N2O5P — CID 59142065

IUPAC(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOP(=O)(CC[C@H]1N=C(OC)[C@H](C(C)C)N=C1OC)OCC
InChIInChI=1S/C15H29N2O5P/c1-7-21-23(18,22-8-2)10-9-12-14(19-5)17-13(11(3)4)15(16-12)20-6/h11-13H,7-10H2,1-6H3/t12-,13+/m1/s1
InChIKeySCMPGCUSKCFGLY-OLZOCXBDSA-N
MW348.38 g/mol
LogP3.14
Rot. Bonds8

About (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 59142065) has the molecular formula C15H29N2O5P and a molecular weight of 348.38 g/mol. Its IUPAC name is (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID59142065
Molecular FormulaC15H29N2O5P
Molecular Weight348.38 g/mol
Exact Mass348.18
IUPAC Name(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOP(=O)(CC[C@H]1N=C(OC)[C@H](C(C)C)N=C1OC)OCC
InChIInChI=1S/C15H29N2O5P/c1-7-21-23(18,22-8-2)10-9-12-14(19-5)17-13(11(3)4)15(16-12)20-6/h11-13H,7-10H2,1-6H3/t12-,13+/m1/s1
InChIKeySCMPGCUSKCFGLY-OLZOCXBDSA-N
XLogP3.14
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 59142065) is (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is CCOP(=O)(CC[C@H]1N=C(OC)[C@H](C(C)C)N=C1OC)OCC.
What is the InChIKey of (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is SCMPGCUSKCFGLY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H29N2O5P/c1-7-21-23(18,22-8-2)10-9-12-14(19-5)17-13(11(3)4)15(16-12)20-6/h11-13H,7-10H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
(2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 348.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(2-diethoxyphosphorylethyl)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 59142065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).