propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C25H35FN7O6PS — CID 122532091

IUPACpropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESC[C@H](C(=O)OC(C)C)N[P@@](=S)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C)C)N)(C)F)O)OC4=CC=CC=C4
InChIInChI=1S/C25H35FN7O6PS/c1-14(2)37-22(35)15(3)31-40(41,39-16-10-8-7-9-11-16)36-12-17-19(34)25(4,26)23(38-17)33-13-28-18-20(32(5)6)29-24(27)30-21(18)33/h7-11,13-15,17,19,23,34H,12H2,1-6H3,(H,31,41)(H2,27,29,30)/t15-,17-,19-,23-,25-,40-/m1/s1
InChIKeyJNIOVEFGLOPFDR-LGGCQXCWSA-N
MW611.60 g/mol
LogP3.60
Rot. Bonds12

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 122532091) has the molecular formula C25H35FN7O6PS and a molecular weight of 611.60 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID122532091
Molecular FormulaC25H35FN7O6PS
Molecular Weight611.60 g/mol
Exact Mass611.21
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESC[C@H](C(=O)OC(C)C)N[P@@](=S)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C)C)N)(C)F)O)OC4=CC=CC=C4
InChIInChI=1S/C25H35FN7O6PS/c1-14(2)37-22(35)15(3)31-40(41,39-16-10-8-7-9-11-16)36-12-17-19(34)25(4,26)23(38-17)33-13-28-18-20(32(5)6)29-24(27)30-21(18)33/h7-11,13-15,17,19,23,34H,12H2,1-6H3,(H,31,41)(H2,27,29,30)/t15-,17-,19-,23-,25-,40-/m1/s1
InChIKeyJNIOVEFGLOPFDR-LGGCQXCWSA-N
XLogP3.60
TPSA191.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity952

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 122532091) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C[C@H](C(=O)OC(C)C)N[P@@](=S)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3N(C)C)N)(C)F)O)OC4=CC=CC=C4.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is JNIOVEFGLOPFDR-LGGCQXCWSA-N. The full InChI is InChI=1S/C25H35FN7O6PS/c1-14(2)37-22(35)15(3)31-40(41,39-16-10-8-7-9-11-16)36-12-17-19(34)25(4,26)23(38-17)33-13-28-18-20(32(5)6)29-24(27)30-21(18)33/h7-11,13-15,17,19,23,34H,12H2,1-6H3,(H,31,41)(H2,27,29,30)/t15-,17-,19-,23-,25-,40-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 611.60 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 122532091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).