(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol

C10H13FN5O5PS — CID 166086619

IUPAC(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C(O)C1F
InChIInChI=1S/C10H13FN5O5PS/c11-5-7(17)4(1-20-22(18,19)23)21-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,23)/t4-,5?,7?,10-/m1/s1
InChIKeyDGNMCWIFENLHNP-LKYYUADZSA-N
MW365.28 g/mol
LogP-0.77
Rot. Bonds4

About (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol (PubChem CID 166086619) has the molecular formula C10H13FN5O5PS and a molecular weight of 365.28 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
PubChem CID166086619
Molecular FormulaC10H13FN5O5PS
Molecular Weight365.28 g/mol
Exact Mass365.04
IUPAC Name(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C(O)C1F
InChIInChI=1S/C10H13FN5O5PS/c11-5-7(17)4(1-20-22(18,19)23)21-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,23)/t4-,5?,7?,10-/m1/s1
InChIKeyDGNMCWIFENLHNP-LKYYUADZSA-N
XLogP-0.77
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol with MolForge

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Related Compounds

[[5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 172874581
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
CID 174013661
(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(sulfanyl)phosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 131704226
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59187680
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 176612749
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123205
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S)-4-fluoro-3,5-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46926543
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 59863553
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol (CID 166086619) is (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C(O)C1F.
What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol?
The InChIKey is DGNMCWIFENLHNP-LKYYUADZSA-N. The full InChI is InChI=1S/C10H13FN5O5PS/c11-5-7(17)4(1-20-22(18,19)23)21-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,23)/t4-,5?,7?,10-/m1/s1.
What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol?
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol has a molecular weight of 365.28 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol is sourced from PubChem (CID 166086619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).