[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate

C31H34FN5O10 — CID 174095313

IUPAC[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate
SMILESC#C[C@@]1(COC(=O)C23CCC(CC2)C3)CC[C@H](n2cnc3c(NC(=O)OC(C)(C)CC(=O)OCc4oc(=O)oc4C)nc(F)nc32)O1
InChIInChI=1S/C31H34FN5O10/c1-5-31(15-43-25(39)30-9-6-18(12-30)7-10-30)11-8-20(46-31)37-16-33-22-23(34-26(32)36-24(22)37)35-27(40)47-29(3,4)13-21(38)42-14-19-17(2)44-28(41)45-19/h1,16,18,20H,6-15H2,2-4H3,(H,34,35,36,40)/t18?,20-,30?,31+/m1/s1
InChIKeyVDDASHAJJSHFTD-FIARPYMXSA-N
MW655.64 g/mol
LogP4.09
Rot. Bonds10

About [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate

[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 174095313) has the molecular formula C31H34FN5O10 and a molecular weight of 655.64 g/mol. Its IUPAC name is [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID174095313
Molecular FormulaC31H34FN5O10
Molecular Weight655.64 g/mol
Exact Mass655.23
IUPAC Name[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate
SMILESC#C[C@@]1(COC(=O)C23CCC(CC2)C3)CC[C@H](n2cnc3c(NC(=O)OC(C)(C)CC(=O)OCc4oc(=O)oc4C)nc(F)nc32)O1
InChIInChI=1S/C31H34FN5O10/c1-5-31(15-43-25(39)30-9-6-18(12-30)7-10-30)11-8-20(46-31)37-16-33-22-23(34-26(32)36-24(22)37)35-27(40)47-29(3,4)13-21(38)42-14-19-17(2)44-28(41)45-19/h1,16,18,20H,6-15H2,2-4H3,(H,34,35,36,40)/t18?,20-,30?,31+/m1/s1
InChIKeyVDDASHAJJSHFTD-FIARPYMXSA-N
XLogP4.09
TPSA187.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate (CID 174095313) is [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate is C#C[C@@]1(COC(=O)C23CCC(CC2)C3)CC[C@H](n2cnc3c(NC(=O)OC(C)(C)CC(=O)OCc4oc(=O)oc4C)nc(F)nc32)O1.
What is the InChIKey of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is VDDASHAJJSHFTD-FIARPYMXSA-N. The full InChI is InChI=1S/C31H34FN5O10/c1-5-31(15-43-25(39)30-9-6-18(12-30)7-10-30)11-8-20(46-31)37-16-33-22-23(34-26(32)36-24(22)37)35-27(40)47-29(3,4)13-21(38)42-14-19-17(2)44-28(41)45-19/h1,16,18,20H,6-15H2,2-4H3,(H,34,35,36,40)/t18?,20-,30?,31+/m1/s1.
What are the key properties of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate?
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 655.64 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-[[2-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]oxycarbonylamino]purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 174095313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).