[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C30H32FN5O5 — CID 169213020

IUPAC[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)O[C@](C=C(C)C)(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H32FN5O5/c1-19(2)14-30(17-38-15-21-10-6-4-7-11-21)25(39-16-22-12-8-5-9-13-22)24(40-20(3)37)28(41-30)36-18-33-23-26(32)34-29(31)35-27(23)36/h4-14,18,24-25,28H,15-17H2,1-3H3,(H2,32,34,35)/t24-,25+,28-,30-/m1/s1
InChIKeyHQRQNBTVOQOFSZ-DZRWVVDBSA-N
MW561.61 g/mol
LogP4.52
Rot. Bonds10

About [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 169213020) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID169213020
Molecular FormulaC30H32FN5O5
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Name[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)O[C@](C=C(C)C)(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H32FN5O5/c1-19(2)14-30(17-38-15-21-10-6-4-7-11-21)25(39-16-22-12-8-5-9-13-22)24(40-20(3)37)28(41-30)36-18-33-23-26(32)34-29(31)35-27(23)36/h4-14,18,24-25,28H,15-17H2,1-3H3,(H2,32,34,35)/t24-,25+,28-,30-/m1/s1
InChIKeyHQRQNBTVOQOFSZ-DZRWVVDBSA-N
XLogP4.52
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-ol
CID 169213028
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
(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
CID 123841413
CID 123841413
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 169213020) is [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)O[C@](C=C(C)C)(COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is HQRQNBTVOQOFSZ-DZRWVVDBSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-19(2)14-30(17-38-15-21-10-6-4-7-11-21)25(39-16-22-12-8-5-9-13-22)24(40-20(3)37)28(41-30)36-18-33-23-26(32)34-29(31)35-27(23)36/h4-14,18,24-25,28H,15-17H2,1-3H3,(H2,32,34,35)/t24-,25+,28-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 561.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-methylprop-1-enyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 169213020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).