[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate

C28H34FN5O6 — CID 164828744

IUPAC[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)OCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C28H34FN5O6/c1-4-28(13-38-26(36)37-12-27-9-16-5-17(10-27)7-18(6-16)11-27)19(39-24(35)15(2)3)8-20(40-28)34-14-31-21-22(30)32-25(29)33-23(21)34/h1,14-20H,5-13H2,2-3H3,(H2,30,32,33)/t16?,17?,18?,19-,20+,27?,28+/m0/s1
InChIKeyZYSBDMLSKUBMQS-DAFMEQGVSA-N
MW555.61 g/mol
LogP3.78
Rot. Bonds7

About [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate

[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate (PubChem CID 164828744) has the molecular formula C28H34FN5O6 and a molecular weight of 555.61 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
PubChem CID164828744
Molecular FormulaC28H34FN5O6
Molecular Weight555.61 g/mol
Exact Mass555.25
IUPAC Name[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)OCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C28H34FN5O6/c1-4-28(13-38-26(36)37-12-27-9-16-5-17(10-27)7-18(6-16)11-27)19(39-24(35)15(2)3)8-20(40-28)34-14-31-21-22(30)32-25(29)33-23(21)34/h1,14-20H,5-13H2,2-3H3,(H2,30,32,33)/t16?,17?,18?,19-,20+,27?,28+/m0/s1
InChIKeyZYSBDMLSKUBMQS-DAFMEQGVSA-N
XLogP3.78
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate (CID 164828744) is [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate is C#C[C@]1(COC(=O)OCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is ZYSBDMLSKUBMQS-DAFMEQGVSA-N. The full InChI is InChI=1S/C28H34FN5O6/c1-4-28(13-38-26(36)37-12-27-9-16-5-17(10-27)7-18(6-16)11-27)19(39-24(35)15(2)3)8-20(40-28)34-14-31-21-22(30)32-25(29)33-23(21)34/h1,14-20H,5-13H2,2-3H3,(H2,30,32,33)/t16?,17?,18?,19-,20+,27?,28+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 555.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 164828744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).