methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C48H64F2N12O12P2S2 — CID 159000225

IUPACmethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.COC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/2C24H32FN6O6PS/c2*1-14(22(33)34-6)29-38(39,37-16-10-8-7-9-11-16)35-12-17-19(32)24(3,25)23(36-17)31-13-26-18-20(30(4)5)27-15(2)28-21(18)31/h2*7-11,13-14,17,19,23,32H,12H2,1-6H3,(H,29,39)/t14-,17+,19+,23+,24+,38-;14-,17-,19-,23-,24-,38+/m01/s1
InChIKeyJRGFSCVMUDOTTR-AXVRWMEVSA-N
MW1165.19 g/mol
LogP5.32
Rot. Bonds20

About methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 159000225) has the molecular formula C48H64F2N12O12P2S2 and a molecular weight of 1165.19 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
PubChem CID159000225
Molecular FormulaC48H64F2N12O12P2S2
Molecular Weight1165.19 g/mol
Exact Mass1164.37
IUPAC Namemethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.COC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/2C24H32FN6O6PS/c2*1-14(22(33)34-6)29-38(39,37-16-10-8-7-9-11-16)35-12-17-19(32)24(3,25)23(36-17)31-13-26-18-20(30(4)5)27-15(2)28-21(18)31/h2*7-11,13-14,17,19,23,32H,12H2,1-6H3,(H,29,39)/t14-,17+,19+,23+,24+,38-;14-,17-,19-,23-,24-,38+/m01/s1
InChIKeyJRGFSCVMUDOTTR-AXVRWMEVSA-N
XLogP5.32
TPSA266.18 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.19
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Related Compounds

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 122527385
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527357
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159242280
ethyl (2S)-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 155228781
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
propan-2-yl (2S)-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 122532090
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161155418
propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 66800750
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159215979
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 157304585
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 122527407
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 157288857

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 159000225) is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is COC(=O)[C@@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.COC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is JRGFSCVMUDOTTR-AXVRWMEVSA-N. The full InChI is InChI=1S/2C24H32FN6O6PS/c2*1-14(22(33)34-6)29-38(39,37-16-10-8-7-9-11-16)35-12-17-19(32)24(3,25)23(36-17)31-13-26-18-20(30(4)5)27-15(2)28-21(18)31/h2*7-11,13-14,17,19,23,32H,12H2,1-6H3,(H,29,39)/t14-,17+,19+,23+,24+,38-;14-,17-,19-,23-,24-,38+/m01/s1.
What are the key properties of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 1165.19 g/mol, XLogP of 5.32, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 159000225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).