[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate

C26H30FN5O11 — CID 175623527

IUPAC[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)OC2C(CO)OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)cc(OC)c1OC
InChIInChI=1S/C26H30FN5O11/c1-11(2)22(35)30-26-29-21-18(23(36)31-26)28-10-32(21)24-17(27)20(15(8-33)42-24)43-16(34)9-41-25(37)12-6-13(38-3)19(40-5)14(7-12)39-4/h6-7,10-11,15,17,20,24,33H,8-9H2,1-5H3,(H2,29,30,31,35,36)
InChIKeyDTMCMFGXTSZBSK-UHFFFAOYSA-N
MW607.55 g/mol
LogP0.74
Rot. Bonds11

About [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 175623527) has the molecular formula C26H30FN5O11 and a molecular weight of 607.55 g/mol. Its IUPAC name is [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID175623527
Molecular FormulaC26H30FN5O11
Molecular Weight607.55 g/mol
Exact Mass607.19
IUPAC Name[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)OC2C(CO)OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)cc(OC)c1OC
InChIInChI=1S/C26H30FN5O11/c1-11(2)22(35)30-26-29-21-18(23(36)31-26)28-10-32(21)24-17(27)20(15(8-33)42-24)43-16(34)9-41-25(37)12-6-13(38-3)19(40-5)14(7-12)39-4/h6-7,10-11,15,17,20,24,33H,8-9H2,1-5H3,(H2,29,30,31,35,36)
InChIKeyDTMCMFGXTSZBSK-UHFFFAOYSA-N
XLogP0.74
TPSA202.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 175623527) is [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)OC2C(CO)OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C2F)cc(OC)c1OC.
What is the InChIKey of [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is DTMCMFGXTSZBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O11/c1-11(2)22(35)30-26-29-21-18(23(36)31-26)28-10-32(21)24-17(27)20(15(8-33)42-24)43-16(34)9-41-25(37)12-6-13(38-3)19(40-5)14(7-12)39-4/h6-7,10-11,15,17,20,24,33H,8-9H2,1-5H3,(H2,29,30,31,35,36).
What are the key properties of [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 607.55 g/mol, XLogP of 0.74, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 175623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).