[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C16H24N5O7P — CID 162470644

IUPAC[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
SMILESCP(=O)(O)OOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N5O7P/c1-29(24,25)28-26-6-10-12(22)13(23)16(27-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,24,25)(H,17,18,20)/t10-,12-,13-,16-/m1/s1
InChIKeyQPIIETFLKBQHCT-XNIJJKJLSA-N
MW429.37 g/mol
LogP0.56
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 162470644) has the molecular formula C16H24N5O7P and a molecular weight of 429.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
PubChem CID162470644
Molecular FormulaC16H24N5O7P
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
SMILESCP(=O)(O)OOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24N5O7P/c1-29(24,25)28-26-6-10-12(22)13(23)16(27-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,24,25)(H,17,18,20)/t10-,12-,13-,16-/m1/s1
InChIKeyQPIIETFLKBQHCT-XNIJJKJLSA-N
XLogP0.56
TPSA161.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
CID 59812499
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166783998

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 162470644) is [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is CP(=O)(O)OOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
The InChIKey is QPIIETFLKBQHCT-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H24N5O7P/c1-29(24,25)28-26-6-10-12(22)13(23)16(27-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,24,25)(H,17,18,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 429.37 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 162470644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).