(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

C16H22FN5O5 — CID 68823937

IUPAC(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OC2CCCC2)nc2c1ncn2C1(CO)O[C@H](CF)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22FN5O5/c17-5-9-11(24)12(25)16(6-23,27-9)22-7-19-10-13(18)20-15(21-14(10)22)26-8-3-1-2-4-8/h7-9,11-12,23-25H,1-6H2,(H2,18,20,21)/t9-,11-,12-,16?/m1/s1
InChIKeyMUMAKNDSKROEFV-JZVWYZPUSA-N
MW383.38 g/mol
LogP-0.53
Rot. Bonds5

About (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68823937) has the molecular formula C16H22FN5O5 and a molecular weight of 383.38 g/mol. Its IUPAC name is (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68823937
Molecular FormulaC16H22FN5O5
Molecular Weight383.38 g/mol
Exact Mass383.16
IUPAC Name(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OC2CCCC2)nc2c1ncn2C1(CO)O[C@H](CF)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22FN5O5/c17-5-9-11(24)12(25)16(6-23,27-9)22-7-19-10-13(18)20-15(21-14(10)22)26-8-3-1-2-4-8/h7-9,11-12,23-25H,1-6H2,(H2,18,20,21)/t9-,11-,12-,16?/m1/s1
InChIKeyMUMAKNDSKROEFV-JZVWYZPUSA-N
XLogP-0.53
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(fluoromethyl)-4-(hydroxymethyl)oxolan-3-ol
CID 24753075
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3S,4R,5R)-4-amino-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-methyloxolan-3-ol
CID 68931311
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-[(Z)-3-hydroxyprop-1-enyl]oxolane-3,4-diol
CID 68935114
(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
CID 68933383
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 87627525
1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
CID 68937186
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 68934015
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
CID 68933568
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-2-[2-(dimethylaminooxy)ethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87846202
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 68823937) is (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OC2CCCC2)nc2c1ncn2C1(CO)O[C@H](CF)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MUMAKNDSKROEFV-JZVWYZPUSA-N. The full InChI is InChI=1S/C16H22FN5O5/c17-5-9-11(24)12(25)16(6-23,27-9)22-7-19-10-13(18)20-15(21-14(10)22)26-8-3-1-2-4-8/h7-9,11-12,23-25H,1-6H2,(H2,18,20,21)/t9-,11-,12-,16?/m1/s1.
What are the key properties of (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 383.38 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).