(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

C10H14N5O5PS — CID 155062621

IUPAC(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C[C@H]1O
InChIInChI=1S/C10H14N5O5PS/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(20-10)2-19-21(17,18)22/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,10+/m0/s1
InChIKeySVYWCWWJKXHJPP-BAJZRUMYSA-N
MW347.29 g/mol
LogP-0.72
Rot. Bonds4

About (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (PubChem CID 155062621) has the molecular formula C10H14N5O5PS and a molecular weight of 347.29 g/mol. Its IUPAC name is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
PubChem CID155062621
Molecular FormulaC10H14N5O5PS
Molecular Weight347.29 g/mol
Exact Mass347.05
IUPAC Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C[C@H]1O
InChIInChI=1S/C10H14N5O5PS/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(20-10)2-19-21(17,18)22/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,10+/m0/s1
InChIKeySVYWCWWJKXHJPP-BAJZRUMYSA-N
XLogP-0.72
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
CID 174013661
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (CID 155062621) is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)C[C@H]1O.
What is the InChIKey of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The InChIKey is SVYWCWWJKXHJPP-BAJZRUMYSA-N. The full InChI is InChI=1S/C10H14N5O5PS/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(20-10)2-19-21(17,18)22/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,10+/m0/s1.
What are the key properties of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol has a molecular weight of 347.29 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is sourced from PubChem (CID 155062621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).