(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

C10H13N8O5PS — CID 176612749

IUPAC(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H13N8O5PS/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(23-10)1-22-24(20,21)25/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,25)/t4-,5-,7-,10-/m1/s1
InChIKeyUNBOYMNQAOFLFI-QYYRPYCUSA-N
MW388.31 g/mol
LogP-0.43
Rot. Bonds5

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

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (PubChem CID 176612749) has the molecular formula C10H13N8O5PS and a molecular weight of 388.31 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
PubChem CID176612749
Molecular FormulaC10H13N8O5PS
Molecular Weight388.31 g/mol
Exact Mass388.05
IUPAC Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H13N8O5PS/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(23-10)1-22-24(20,21)25/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,25)/t4-,5-,7-,10-/m1/s1
InChIKeyUNBOYMNQAOFLFI-QYYRPYCUSA-N
XLogP-0.43
TPSA197.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 91515901
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 131887632
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171428936
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
CID 21125637
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
(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
[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
CID 175453397
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol (CID 176612749) is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
The InChIKey is UNBOYMNQAOFLFI-QYYRPYCUSA-N. The full InChI is InChI=1S/C10H13N8O5PS/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(23-10)1-22-24(20,21)25/h2-5,7,10,19H,1H2,(H2,11,13,14)(H2,20,21,25)/t4-,5-,7-,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol?
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol has a molecular weight of 388.31 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol is sourced from PubChem (CID 176612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).