(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H22N5O7PS — CID 14628964

IUPAC(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)COP(O)(O)=S
InChIInChI=1S/C15H22N5O7PS/c1-8(5-26-28(24,25)29)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(4-21)27-15/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,29)/b8-2+/t9-,11-,12-,15-/m1/s1
InChIKeyLJCQHJRPDKNDJP-HNNGNKQASA-N
MW447.41 g/mol
LogP-0.98
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14628964) has the molecular formula C15H22N5O7PS and a molecular weight of 447.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14628964
Molecular FormulaC15H22N5O7PS
Molecular Weight447.41 g/mol
Exact Mass447.10
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)COP(O)(O)=S
InChIInChI=1S/C15H22N5O7PS/c1-8(5-26-28(24,25)29)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(4-21)27-15/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,29)/b8-2+/t9-,11-,12-,15-/m1/s1
InChIKeyLJCQHJRPDKNDJP-HNNGNKQASA-N
XLogP-0.98
TPSA175.24 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500447.41
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447794
(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169447788
[3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157010284
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447793
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphate
CID 25245853
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 14628964) is (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)COP(O)(O)=S.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LJCQHJRPDKNDJP-HNNGNKQASA-N. The full InChI is InChI=1S/C15H22N5O7PS/c1-8(5-26-28(24,25)29)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(4-21)27-15/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,29)/b8-2+/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 447.41 g/mol, XLogP of -0.98, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).