(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

C35H32FN5O4 — CID 169213028

IUPAC(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
SMILESC/C=C/[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C35H32FN5O4/c1-2-15-35(20-43-18-22-11-13-24-7-3-5-9-26(24)16-22)30(44-19-23-12-14-25-8-4-6-10-27(25)17-23)29(42)33(45-35)41-21-38-28-31(37)39-34(36)40-32(28)41/h2-17,21,29-30,33,42H,18-20H2,1H3,(H2,37,39,40)/b15-2+/t29-,30+,33-,35-/m1/s1
InChIKeyRYQSGSUONSBMAC-QTGHZDDHSA-N
MW605.67 g/mol
LogP5.86
Rot. Bonds9

About (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

(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 (PubChem CID 169213028) has the molecular formula C35H32FN5O4 and a molecular weight of 605.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169213028
Molecular FormulaC35H32FN5O4
Molecular Weight605.67 g/mol
Exact Mass605.24
IUPAC Name(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
SMILESC/C=C/[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C35H32FN5O4/c1-2-15-35(20-43-18-22-11-13-24-7-3-5-9-26(24)16-22)30(44-19-23-12-14-25-8-4-6-10-27(25)17-23)29(42)33(45-35)41-21-38-28-31(37)39-34(36)40-32(28)41/h2-17,21,29-30,33,42H,18-20H2,1H3,(H2,37,39,40)/b15-2+/t29-,30+,33-,35-/m1/s1
InChIKeyRYQSGSUONSBMAC-QTGHZDDHSA-N
XLogP5.86
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 176809457
[(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate
CID 169212991
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(3R,4S,5R)-2-[6-amino-2-(naphthalen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91930295
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of (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?
The InChIKey is RYQSGSUONSBMAC-QTGHZDDHSA-N. The full InChI is InChI=1S/C35H32FN5O4/c1-2-15-35(20-43-18-22-11-13-24-7-3-5-9-26(24)16-22)30(44-19-23-12-14-25-8-4-6-10-27(25)17-23)29(42)33(45-35)41-21-38-28-31(37)39-34(36)40-32(28)41/h2-17,21,29-30,33,42H,18-20H2,1H3,(H2,37,39,40)/b15-2+/t29-,30+,33-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.67 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169213028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).