(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol

C10H13FN5O6PS — CID 170566022

IUPAC(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@]1(O)F
InChIInChI=1S/C10H13FN5O6PS/c11-10(18)6(17)4(1-21-23(19,20)24)22-9(10)16-3-15-5-7(12)13-2-14-8(5)16/h2-4,6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,9-,10-/m1/s1
InChIKeyWXRCEILKXWLYCA-GIWSHQQXSA-N
MW381.28 g/mol
LogP-1.45
Rot. Bonds4

About (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol (PubChem CID 170566022) has the molecular formula C10H13FN5O6PS and a molecular weight of 381.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol
PubChem CID170566022
Molecular FormulaC10H13FN5O6PS
Molecular Weight381.28 g/mol
Exact Mass381.03
IUPAC Name(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@]1(O)F
InChIInChI=1S/C10H13FN5O6PS/c11-10(18)6(17)4(1-21-23(19,20)24)22-9(10)16-3-15-5-7(12)13-2-14-8(5)16/h2-4,6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,9-,10-/m1/s1
InChIKeyWXRCEILKXWLYCA-GIWSHQQXSA-N
XLogP-1.45
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
CID 21124738
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
CID 174013661
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
(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,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(sulfanyl)phosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 131704226
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol (CID 170566022) is (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@]1(O)F.
What is the InChIKey of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol?
The InChIKey is WXRCEILKXWLYCA-GIWSHQQXSA-N. The full InChI is InChI=1S/C10H13FN5O6PS/c11-10(18)6(17)4(1-21-23(19,20)24)22-9(10)16-3-15-5-7(12)13-2-14-8(5)16/h2-4,6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,24)/t4-,6-,9-,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol?
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol has a molecular weight of 381.28 g/mol, XLogP of -1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol is sourced from PubChem (CID 170566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).