methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate

C19H31FN6O9P2S — CID 174070548

IUPACmethyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NP(C)(=O)OP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](F)C1O
InChIInChI=1S/C19H31FN6O9P2S/c1-10-23-16(21)14-17(24-10)26(9-22-14)18-13(20)15(27)12(34-18)8-33-37(30,32-3)35-36(4,29)25-11(6-7-38-5)19(28)31-2/h9,11-13,15,18,27H,6-8H2,1-5H3,(H,25,29)(H2,21,23,24)/t11-,12+,13+,15?,18+,36?,37?/m0/s1
InChIKeyKVVAKRUSKXPMIH-RINOHBKTSA-N
MW600.50 g/mol
LogP1.81
Rot. Bonds13

About methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 174070548) has the molecular formula C19H31FN6O9P2S and a molecular weight of 600.50 g/mol. Its IUPAC name is methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate
PubChem CID174070548
Molecular FormulaC19H31FN6O9P2S
Molecular Weight600.50 g/mol
Exact Mass600.13
IUPAC Namemethyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NP(C)(=O)OP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](F)C1O
InChIInChI=1S/C19H31FN6O9P2S/c1-10-23-16(21)14-17(24-10)26(9-22-14)18-13(20)15(27)12(34-18)8-33-37(30,32-3)35-36(4,29)25-11(6-7-38-5)19(28)31-2/h9,11-13,15,18,27H,6-8H2,1-5H3,(H,25,29)(H2,21,23,24)/t11-,12+,13+,15?,18+,36?,37?/m0/s1
InChIKeyKVVAKRUSKXPMIH-RINOHBKTSA-N
XLogP1.81
TPSA199.24 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate
CID 174070551
benzyl (2S)-2-[[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]propanoate
CID 163783887
(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 135194289
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
[(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 87391881
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
2-amino-4-methylsulfanylbutanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89188589
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 150284288
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 10672297
2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid
CID 118550517

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate (CID 174070548) is methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NP(C)(=O)OP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](F)C1O.
What is the InChIKey of methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KVVAKRUSKXPMIH-RINOHBKTSA-N. The full InChI is InChI=1S/C19H31FN6O9P2S/c1-10-23-16(21)14-17(24-10)26(9-22-14)18-13(20)15(27)12(34-18)8-33-37(30,32-3)35-36(4,29)25-11(6-7-38-5)19(28)31-2/h9,11-13,15,18,27H,6-8H2,1-5H3,(H,25,29)(H2,21,23,24)/t11-,12+,13+,15?,18+,36?,37?/m0/s1.
What are the key properties of methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 600.50 g/mol, XLogP of 1.81, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 174070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).