(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol

C22H22F3N5O5 — CID 87985059

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
SMILESCCCONc1nc(C#Cc2ccccc2C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22F3N5O5/c1-2-9-34-29-19-16-20(30(11-26-16)21-18(33)17(32)14(10-31)35-21)28-15(27-19)8-7-12-5-3-4-6-13(12)22(23,24)25/h3-6,11,14,17-18,21,31-33H,2,9-10H2,1H3,(H,27,28,29)/t14-,17-,18-,21-/m1/s1
InChIKeyZJPFWMRIBVABCX-HAXDFEGKSA-N
MW493.44 g/mol
LogP1.61
Rot. Bonds6

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 87985059) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
PubChem CID87985059
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
SMILESCCCONc1nc(C#Cc2ccccc2C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22F3N5O5/c1-2-9-34-29-19-16-20(30(11-26-16)21-18(33)17(32)14(10-31)35-21)28-15(27-19)8-7-12-5-3-4-6-13(12)22(23,24)25/h3-6,11,14,17-18,21,31-33H,2,9-10H2,1H3,(H,27,28,29)/t14-,17-,18-,21-/m1/s1
InChIKeyZJPFWMRIBVABCX-HAXDFEGKSA-N
XLogP1.61
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 69424287
8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
CID 91094823
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one
CID 71388972
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purine-2-carbonitrile
CID 59875466
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
CID 20810140
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol (CID 87985059) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol is CCCONc1nc(C#Cc2ccccc2C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ZJPFWMRIBVABCX-HAXDFEGKSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c1-2-9-34-29-19-16-20(30(11-26-16)21-18(33)17(32)14(10-31)35-21)28-15(27-19)8-7-12-5-3-4-6-13(12)22(23,24)25/h3-6,11,14,17-18,21,31-33H,2,9-10H2,1H3,(H,27,28,29)/t14-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 493.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 87985059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).