propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C24H31ClFN6O7PS — CID 118126340

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl
InChIInChI=1S/C24H31ClFN6O7PS/c1-5-35-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(38-22)11-36-40(41,39-15-9-7-6-8-10-15)31-14(4)21(34)37-13(2)3/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,41)(H2,27,29,30)/t14-,16+,18+,22+,24+,40-/m0/s1
InChIKeyHLCHPVKFKXBKTA-LZEIJKKFSA-N
MW633.04 g/mol
LogP3.22
Rot. Bonds12

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118126340) has the molecular formula C24H31ClFN6O7PS and a molecular weight of 633.04 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID118126340
Molecular FormulaC24H31ClFN6O7PS
Molecular Weight633.04 g/mol
Exact Mass632.14
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl
InChIInChI=1S/C24H31ClFN6O7PS/c1-5-35-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(38-22)11-36-40(41,39-15-9-7-6-8-10-15)31-14(4)21(34)37-13(2)3/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,41)(H2,27,29,30)/t14-,16+,18+,22+,24+,40-/m0/s1
InChIKeyHLCHPVKFKXBKTA-LZEIJKKFSA-N
XLogP3.22
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.04
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118126340) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is HLCHPVKFKXBKTA-LZEIJKKFSA-N. The full InChI is InChI=1S/C24H31ClFN6O7PS/c1-5-35-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(38-22)11-36-40(41,39-15-9-7-6-8-10-15)31-14(4)21(34)37-13(2)3/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,41)(H2,27,29,30)/t14-,16+,18+,22+,24+,40-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 633.04 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118126340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).