propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34FN6O8P — CID 53318813

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C25H34FN6O8P/c1-6-36-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(39-23)12-37-41(35,40-16-10-8-7-9-11-16)31-15(4)22(34)38-14(2)3/h7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1
InChIKeyJQMKFKFKWPJCAL-ONAIKPJWSA-N
MW596.55 g/mol
LogP2.93
Rot. Bonds12

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53318813) has the molecular formula C25H34FN6O8P and a molecular weight of 596.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID53318813
Molecular FormulaC25H34FN6O8P
Molecular Weight596.55 g/mol
Exact Mass596.22
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C25H34FN6O8P/c1-6-36-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(39-23)12-37-41(35,40-16-10-8-7-9-11-16)31-15(4)22(34)38-14(2)3/h7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1
InChIKeyJQMKFKFKWPJCAL-ONAIKPJWSA-N
XLogP2.93
TPSA182.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53318813) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is JQMKFKFKWPJCAL-ONAIKPJWSA-N. The full InChI is InChI=1S/C25H34FN6O8P/c1-6-36-21-18-20(29-24(27)30-21)32(13-28-18)23-25(5,26)19(33)17(39-23)12-37-41(35,40-16-10-8-7-9-11-16)31-15(4)22(34)38-14(2)3/h7-11,13-15,17,19,23,33H,6,12H2,1-5H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 596.55 g/mol, XLogP of 2.93, 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,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53318813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).