9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one

C22H28FN5O6 — CID 140531808

IUPAC9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one
SMILESC#C[C@@]1(F)[C@@H](OC2CCCCO2)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC3CCCCO3)nc21
InChIInChI=1S/C22H28FN5O6/c1-2-22(23)17(34-15-8-4-6-10-32-15)13(11-29)33-20(22)28-12-24-16-18(28)26-21(27-19(16)30)25-14-7-3-5-9-31-14/h1,12-15,17,20,29H,3-11H2,(H2,25,26,27,30)/t13-,14?,15?,17+,20-,22-/m1/s1
InChIKeyHUUFOVLAKWJEGW-CZFISCNHSA-N
MW477.49 g/mol
LogP1.20
Rot. Bonds6

About 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one

9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one (PubChem CID 140531808) has the molecular formula C22H28FN5O6 and a molecular weight of 477.49 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one
PubChem CID140531808
Molecular FormulaC22H28FN5O6
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one
SMILESC#C[C@@]1(F)[C@@H](OC2CCCCO2)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC3CCCCO3)nc21
InChIInChI=1S/C22H28FN5O6/c1-2-22(23)17(34-15-8-4-6-10-32-15)13(11-29)33-20(22)28-12-24-16-18(28)26-21(27-19(16)30)25-14-7-3-5-9-31-14/h1,12-15,17,20,29H,3-11H2,(H2,25,26,27,30)/t13-,14?,15?,17+,20-,22-/m1/s1
InChIKeyHUUFOVLAKWJEGW-CZFISCNHSA-N
XLogP1.20
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one with MolForge

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate
CID 135980239
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
ethyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
CID 135980238
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one (CID 140531808) is 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one is C#C[C@@]1(F)[C@@H](OC2CCCCO2)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC3CCCCO3)nc21.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one?
The InChIKey is HUUFOVLAKWJEGW-CZFISCNHSA-N. The full InChI is InChI=1S/C22H28FN5O6/c1-2-22(23)17(34-15-8-4-6-10-32-15)13(11-29)33-20(22)28-12-24-16-18(28)26-21(27-19(16)30)25-14-7-3-5-9-31-14/h1,12-15,17,20,29H,3-11H2,(H2,25,26,27,30)/t13-,14?,15?,17+,20-,22-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one has a molecular weight of 477.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3-ethynyl-3-fluoro-5-(hydroxymethyl)-4-(oxan-2-yloxy)oxolan-2-yl]-2-(oxan-2-ylamino)-1H-purin-6-one is sourced from PubChem (CID 140531808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).