[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C20H30N3O10P — CID 158994413

IUPAC[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCc1ncnn2c(COCCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C20H30N3O10P/c1-14(2)32-19(24)28-12-30-34(26,31-13-29-20(25)33-15(3)4)9-8-27-10-17-6-7-18-16(5)21-11-22-23(17)18/h6-7,11,14-15H,8-10,12-13H2,1-5H3
InChIKeyMHIAYOBAFPCDQW-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.82
Rot. Bonds13

About [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158994413) has the molecular formula C20H30N3O10P and a molecular weight of 503.45 g/mol. Its IUPAC name is [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID158994413
Molecular FormulaC20H30N3O10P
Molecular Weight503.45 g/mol
Exact Mass503.17
IUPAC Name[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCc1ncnn2c(COCCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C20H30N3O10P/c1-14(2)32-19(24)28-12-30-34(26,31-13-29-20(25)33-15(3)4)9-8-27-10-17-6-7-18-16(5)21-11-22-23(17)18/h6-7,11,14-15H,8-10,12-13H2,1-5H3
InChIKeyMHIAYOBAFPCDQW-UHFFFAOYSA-N
XLogP3.82
TPSA146.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)ethoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[1-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 158994412
[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140966220
[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 58039236
[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
[methoxy-[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxymethyl propan-2-yl carbonate;propan-2-yl hydrogen carbonate
CID 167699547
[1-fluoro-3-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 130427515
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[3-hexadecoxypropoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 177305219
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123527008
propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 58527326
[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate
CID 176922661

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 158994413) is [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is Cc1ncnn2c(COCCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ccc12.
What is the InChIKey of [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is MHIAYOBAFPCDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O10P/c1-14(2)32-19(24)28-12-30-34(26,31-13-29-20(25)33-15(3)4)9-8-27-10-17-6-7-18-16(5)21-11-22-23(17)18/h6-7,11,14-15H,8-10,12-13H2,1-5H3.
What are the key properties of [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 503.45 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 158994413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).