9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine

C25H42FN5O4 — CID 67644397

IUPAC9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
SMILESCCCCCOC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C25H42FN5O4/c1-4-7-10-13-32-16-18-20(33-14-11-8-5-2)21(34-15-12-9-6-3)24(35-18)31-17-28-19-22(27)29-25(26)30-23(19)31/h17-18,20-21,24H,4-16H2,1-3H3,(H2,27,29,30)/t18-,20-,21-,24-/m1/s1
InChIKeyVCDPISBRUKLWSW-UMCMBGNQSA-N
MW495.64 g/mol
LogP4.80
Rot. Bonds17

About 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine

9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine (PubChem CID 67644397) has the molecular formula C25H42FN5O4 and a molecular weight of 495.64 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
PubChem CID67644397
Molecular FormulaC25H42FN5O4
Molecular Weight495.64 g/mol
Exact Mass495.32
IUPAC Name9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
SMILESCCCCCOC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C25H42FN5O4/c1-4-7-10-13-32-16-18-20(33-14-11-8-5-2)21(34-15-12-9-6-3)24(35-18)31-17-28-19-22(27)29-25(26)30-23(19)31/h17-18,20-21,24H,4-16H2,1-3H3,(H2,27,29,30)/t18-,20-,21-,24-/m1/s1
InChIKeyVCDPISBRUKLWSW-UMCMBGNQSA-N
XLogP4.80
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine with MolForge

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-4-pentoxyoxolan-3-ol
CID 91126987
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
CID 89338624
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine (CID 67644397) is 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine is CCCCCOC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](OCCCCC)[C@@H]1OCCCCC.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The InChIKey is VCDPISBRUKLWSW-UMCMBGNQSA-N. The full InChI is InChI=1S/C25H42FN5O4/c1-4-7-10-13-32-16-18-20(33-14-11-8-5-2)21(34-15-12-9-6-3)24(35-18)31-17-28-19-22(27)29-25(26)30-23(19)31/h17-18,20-21,24H,4-16H2,1-3H3,(H2,27,29,30)/t18-,20-,21-,24-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine has a molecular weight of 495.64 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine is sourced from PubChem (CID 67644397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).