(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid

C28H26FN5O5 — CID 175068279

IUPAC(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid
SMILESC#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cnc3c(N)nc(F)nc32)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H26FN5O5/c1-2-28(16-37-13-18-9-5-3-6-10-18)23(38-14-19-11-7-4-8-12-19)20(15-39-28)22(26(35)36)34-17-31-21-24(30)32-27(29)33-25(21)34/h1,3-12,17,20,22-23H,13-16H2,(H,35,36)(H2,30,32,33)/t20-,22+,23-,28+/m0/s1
InChIKeyLFJRUJOVMOMGNJ-CRQKQFHESA-N
MW531.54 g/mol
LogP2.99
Rot. Bonds10

About (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid

(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid (PubChem CID 175068279) has the molecular formula C28H26FN5O5 and a molecular weight of 531.54 g/mol. Its IUPAC name is (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid
PubChem CID175068279
Molecular FormulaC28H26FN5O5
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid
SMILESC#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cnc3c(N)nc(F)nc32)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H26FN5O5/c1-2-28(16-37-13-18-9-5-3-6-10-18)23(38-14-19-11-7-4-8-12-19)20(15-39-28)22(26(35)36)34-17-31-21-24(30)32-27(29)33-25(21)34/h1,3-12,17,20,22-23H,13-16H2,(H,35,36)(H2,30,32,33)/t20-,22+,23-,28+/m0/s1
InChIKeyLFJRUJOVMOMGNJ-CRQKQFHESA-N
XLogP2.99
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid?
The IUPAC name of (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid (CID 175068279) is (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid?
The canonical SMILES for (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid is C#C[C@]1(COCc2ccccc2)OC[C@@H]([C@H](C(=O)O)n2cnc3c(N)nc(F)nc32)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid?
The InChIKey is LFJRUJOVMOMGNJ-CRQKQFHESA-N. The full InChI is InChI=1S/C28H26FN5O5/c1-2-28(16-37-13-18-9-5-3-6-10-18)23(38-14-19-11-7-4-8-12-19)20(15-39-28)22(26(35)36)34-17-31-21-24(30)32-27(29)33-25(21)34/h1,3-12,17,20,22-23H,13-16H2,(H,35,36)(H2,30,32,33)/t20-,22+,23-,28+/m0/s1.
What are the key properties of (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid?
(2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid has a molecular weight of 531.54 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-amino-2-fluoropurin-9-yl)-2-[(3R,4S,5R)-5-ethynyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 175068279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).