[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C22H33ClFN7O6P+ — CID 137482327

IUPAC[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C22H33ClFN7O6P/c1-11(2)36-20(33)12(3)30-38(34)35-9-22(8-23)16(32)14(24)19(37-22)31-10-26-15-17(27-13-6-4-5-7-13)28-21(25)29-18(15)31/h10-14,16,19,32H,4-9H2,1-3H3,(H,30,34)(H3,25,27,28,29)/q+1/t12-,14+,16-,19+,22+/m0/s1
InChIKeyCBPJUQGMYLFAGI-NQHBZPICSA-N
MW576.97 g/mol
LogP2.57
Rot. Bonds11

About [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 137482327) has the molecular formula C22H33ClFN7O6P+ and a molecular weight of 576.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
PubChem CID137482327
Molecular FormulaC22H33ClFN7O6P+
Molecular Weight576.97 g/mol
Exact Mass576.19
IUPAC Name[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C22H33ClFN7O6P/c1-11(2)36-20(33)12(3)30-38(34)35-9-22(8-23)16(32)14(24)19(37-22)31-10-26-15-17(27-13-6-4-5-7-13)28-21(25)29-18(15)31/h10-14,16,19,32H,4-9H2,1-3H3,(H,30,34)(H3,25,27,28,29)/q+1/t12-,14+,16-,19+,22+/m0/s1
InChIKeyCBPJUQGMYLFAGI-NQHBZPICSA-N
XLogP2.57
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium with MolForge

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Related Compounds

[5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-methyloxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]-oxophosphanium
CID 163634571
[(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 145444441
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137482240
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137482446
[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 137482445
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165559
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 134165592
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 134165635
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137482201
tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);tris([(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(trideuteriomethyl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
CID 161468232
propan-2-yl 2-[[[5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123440699

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 137482327) is [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The InChIKey is CBPJUQGMYLFAGI-NQHBZPICSA-N. The full InChI is InChI=1S/C22H33ClFN7O6P/c1-11(2)36-20(33)12(3)30-38(34)35-9-22(8-23)16(32)14(24)19(37-22)31-10-26-15-17(27-13-6-4-5-7-13)28-21(25)29-18(15)31/h10-14,16,19,32H,4-9H2,1-3H3,(H,30,34)(H3,25,27,28,29)/q+1/t12-,14+,16-,19+,22+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 576.97 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 137482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).