ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol

C23H37ClN3O8P — CID 155579960

IUPACethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol
SMILESCC(C)(O)O.CCOC(=O)C(OCC1CC[C@@H](c2ccc3c(C)nc(Cl)nn23)O1)P(OCC)OCC
InChIInChI=1S/C20H29ClN3O6P.C3H8O2/c1-5-26-18(25)19(31(28-6-2)29-7-3)27-12-14-8-11-17(30-14)16-10-9-15-13(4)22-20(21)23-24(15)16;1-3(2,4)5/h9-10,14,17,19H,5-8,11-12H2,1-4H3;4-5H,1-2H3/t14?,17-,19?;/m0./s1
InChIKeyZHQASUFYJSFWJF-LXHFDLMRSA-N
MW549.99 g/mol
LogP3.91
Rot. Bonds11

About ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol

ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol (PubChem CID 155579960) has the molecular formula C23H37ClN3O8P and a molecular weight of 549.99 g/mol. Its IUPAC name is ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol.

Molecular Properties

Compound Nameethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol
PubChem CID155579960
Molecular FormulaC23H37ClN3O8P
Molecular Weight549.99 g/mol
Exact Mass549.20
IUPAC Nameethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol
SMILESCC(C)(O)O.CCOC(=O)C(OCC1CC[C@@H](c2ccc3c(C)nc(Cl)nn23)O1)P(OCC)OCC
InChIInChI=1S/C20H29ClN3O6P.C3H8O2/c1-5-26-18(25)19(31(28-6-2)29-7-3)27-12-14-8-11-17(30-14)16-10-9-15-13(4)22-20(21)23-24(15)16;1-3(2,4)5/h9-10,14,17,19H,5-8,11-12H2,1-4H3;4-5H,1-2H3/t14?,17-,19?;/m0./s1
InChIKeyZHQASUFYJSFWJF-LXHFDLMRSA-N
XLogP3.91
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.99
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol?
The IUPAC name of ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol (CID 155579960) is ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol.
What is the SMILES notation for ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol?
The canonical SMILES for ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol is CC(C)(O)O.CCOC(=O)C(OCC1CC[C@@H](c2ccc3c(C)nc(Cl)nn23)O1)P(OCC)OCC.
What is the InChIKey of ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol?
The InChIKey is ZHQASUFYJSFWJF-LXHFDLMRSA-N. The full InChI is InChI=1S/C20H29ClN3O6P.C3H8O2/c1-5-26-18(25)19(31(28-6-2)29-7-3)27-12-14-8-11-17(30-14)16-10-9-15-13(4)22-20(21)23-24(15)16;1-3(2,4)5/h9-10,14,17,19H,5-8,11-12H2,1-4H3;4-5H,1-2H3/t14?,17-,19?;/m0./s1.
What are the key properties of ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol?
ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol has a molecular weight of 549.99 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol is sourced from PubChem (CID 155579960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).