[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium

C21H23N5O5P+ — CID 138721937

IUPAC[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium
SMILESC#C[C@]1(CO[P+](=O)Oc2ccccc2)C[C@@H](n2cnc3c(OCC)nc(N)nc32)C[C@@H]1O
InChIInChI=1S/C21H23N5O5P/c1-3-21(12-30-32(28)31-15-8-6-5-7-9-15)11-14(10-16(21)27)26-13-23-17-18(26)24-20(22)25-19(17)29-4-2/h1,5-9,13-14,16,27H,4,10-12H2,2H3,(H2,22,24,25)/q+1/t14-,16-,21+/m0/s1
InChIKeyDTXZWWSEGQTRMB-WDUKFBBWSA-N
MW456.42 g/mol
LogP2.88
Rot. Bonds8

About [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium

[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium (PubChem CID 138721937) has the molecular formula C21H23N5O5P+ and a molecular weight of 456.42 g/mol. Its IUPAC name is [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium
PubChem CID138721937
Molecular FormulaC21H23N5O5P+
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium
SMILESC#C[C@]1(CO[P+](=O)Oc2ccccc2)C[C@@H](n2cnc3c(OCC)nc(N)nc32)C[C@@H]1O
InChIInChI=1S/C21H23N5O5P/c1-3-21(12-30-32(28)31-15-8-6-5-7-9-15)11-14(10-16(21)27)26-13-23-17-18(26)24-20(22)25-19(17)29-4-2/h1,5-9,13-14,16,27H,4,10-12H2,2H3,(H2,22,24,25)/q+1/t14-,16-,21+/m0/s1
InChIKeyDTXZWWSEGQTRMB-WDUKFBBWSA-N
XLogP2.88
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 138678496
[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 126554515
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482486
(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678526
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
[(4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 138492411
(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678544
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
cyclohexyl 2-[[[(1S,3R,4R,5S,6S)-3-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-1-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134255705
[(2R,3R,4R,5R)-4-fluoro-5-[2-fluoro-6-(methylamino)purin-9-yl]-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482348
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium (CID 138721937) is [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium is C#C[C@]1(CO[P+](=O)Oc2ccccc2)C[C@@H](n2cnc3c(OCC)nc(N)nc32)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is DTXZWWSEGQTRMB-WDUKFBBWSA-N. The full InChI is InChI=1S/C21H23N5O5P/c1-3-21(12-30-32(28)31-15-8-6-5-7-9-15)11-14(10-16(21)27)26-13-23-17-18(26)24-20(22)25-19(17)29-4-2/h1,5-9,13-14,16,27H,4,10-12H2,2H3,(H2,22,24,25)/q+1/t14-,16-,21+/m0/s1.
What are the key properties of [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium?
[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 456.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 138721937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).