9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C10H12FN4O6PS — CID 137123205

IUPAC9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@@H]1F
InChIInChI=1S/C10H12FN4O6PS/c11-5-7(16)4(1-20-22(18,19)23)21-10(5)15-3-14-6-8(15)12-2-13-9(6)17/h2-5,7,10,16H,1H2,(H,12,13,17)(H2,18,19,23)/t4-,5+,7-,10-/m1/s1
InChIKeyFNFCRBAPUWMSDU-GQTRHBFLSA-N
MW366.27 g/mol
LogP-1.06
Rot. Bonds4

About 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 137123205) has the molecular formula C10H12FN4O6PS and a molecular weight of 366.27 g/mol. Its IUPAC name is 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID137123205
Molecular FormulaC10H12FN4O6PS
Molecular Weight366.27 g/mol
Exact Mass366.02
IUPAC Name9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@@H]1F
InChIInChI=1S/C10H12FN4O6PS/c11-5-7(16)4(1-20-22(18,19)23)21-10(5)15-3-14-6-8(15)12-2-13-9(6)17/h2-5,7,10,16H,1H2,(H,12,13,17)(H2,18,19,23)/t4-,5+,7-,10-/m1/s1
InChIKeyFNFCRBAPUWMSDU-GQTRHBFLSA-N
XLogP-1.06
TPSA142.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751
[(2R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 163898551
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [[[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 135965802
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135870282

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 137123205) is 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@@H]1F.
What is the InChIKey of 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is FNFCRBAPUWMSDU-GQTRHBFLSA-N. The full InChI is InChI=1S/C10H12FN4O6PS/c11-5-7(16)4(1-20-22(18,19)23)21-10(5)15-3-14-6-8(15)12-2-13-9(6)17/h2-5,7,10,16H,1H2,(H,12,13,17)(H2,18,19,23)/t4-,5+,7-,10-/m1/s1.
What are the key properties of 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 366.27 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).