9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine

C31H30FN5O4 — CID 10962708

IUPAC9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H30FN5O4/c32-31-35-28(33)25-29(36-31)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,33,35,36)/t24-,26-,27+,30-/m1/s1
InChIKeyLJKFLGWVNBDZFG-JVYBIVSJSA-N
MW555.61 g/mol
LogP4.83
Rot. Bonds11

About 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine

9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine (PubChem CID 10962708) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
PubChem CID10962708
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H30FN5O4/c32-31-35-28(33)25-29(36-31)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,33,35,36)/t24-,26-,27+,30-/m1/s1
InChIKeyLJKFLGWVNBDZFG-JVYBIVSJSA-N
XLogP4.83
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine with MolForge

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine
CID 54489761
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 67644397
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
CID 154710604
[7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 54146623
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
CID 5156750
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
CID 146028016
2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 86586075
[(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,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The IUPAC name of 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine (CID 10962708) is 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine.
What is the SMILES notation for 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The canonical SMILES for 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
The InChIKey is LJKFLGWVNBDZFG-JVYBIVSJSA-N. The full InChI is InChI=1S/C31H30FN5O4/c32-31-35-28(33)25-29(36-31)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,33,35,36)/t24-,26-,27+,30-/m1/s1.
What are the key properties of 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine?
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine has a molecular weight of 555.61 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine is sourced from PubChem (CID 10962708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).