[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate

C15H23N5O9P2 — CID 59991695

IUPAC[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate
SMILESC=CCNc1ncnc2c1ncn2[C@H]1CC(OP(=O)(O)OC)[C@@H](COP(=O)(O)OC)O1
InChIInChI=1S/C15H23N5O9P2/c1-4-5-16-14-13-15(18-8-17-14)20(9-19-13)12-6-10(29-31(23,24)26-3)11(28-12)7-27-30(21,22)25-2/h4,8-12H,1,5-7H2,2-3H3,(H,21,22)(H,23,24)(H,16,17,18)/t10?,11-,12-/m1/s1
InChIKeySONIEGUDSDSGFE-PQDIPPBSSA-N
MW479.32 g/mol
LogP1.61
Rot. Bonds11

About [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 59991695) has the molecular formula C15H23N5O9P2 and a molecular weight of 479.32 g/mol. Its IUPAC name is [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate
PubChem CID59991695
Molecular FormulaC15H23N5O9P2
Molecular Weight479.32 g/mol
Exact Mass479.10
IUPAC Name[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate
SMILESC=CCNc1ncnc2c1ncn2[C@H]1CC(OP(=O)(O)OC)[C@@H](COP(=O)(O)OC)O1
InChIInChI=1S/C15H23N5O9P2/c1-4-5-16-14-13-15(18-8-17-14)20(9-19-13)12-6-10(29-31(23,24)26-3)11(28-12)7-27-30(21,22)25-2/h4,8-12H,1,5-7H2,2-3H3,(H,21,22)(H,23,24)(H,16,17,18)/t10?,11-,12-/m1/s1
InChIKeySONIEGUDSDSGFE-PQDIPPBSSA-N
XLogP1.61
TPSA176.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 100941884
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[[(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,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid
CID 129151936
[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170295522
[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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate (CID 59991695) is [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate is C=CCNc1ncnc2c1ncn2[C@H]1CC(OP(=O)(O)OC)[C@@H](COP(=O)(O)OC)O1.
What is the InChIKey of [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is SONIEGUDSDSGFE-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H23N5O9P2/c1-4-5-16-14-13-15(18-8-17-14)20(9-19-13)12-6-10(29-31(23,24)26-3)11(28-12)7-27-30(21,22)25-2/h4,8-12H,1,5-7H2,2-3H3,(H,21,22)(H,23,24)(H,16,17,18)/t10?,11-,12-/m1/s1.
What are the key properties of [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate?
[(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 479.32 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[6-(prop-2-enylamino)purin-9-yl]oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 59991695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).