benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate

C32H54NO8PS — CID 174088361

IUPACbenzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=S)N[C@H]1C[C@H](COC(=O)OCc2ccccc2)[C@H](OP(=O)(O)OC)C1OC
InChIInChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(43)33-28-23-27(30(31(28)37-2)41-42(35,36)38-3)25-40-32(34)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,43)(H,35,36)/t27-,28+,30+,31?/m1/s1
InChIKeyHOHRGQHLMQNBMH-YOSHAHMQSA-N
MW643.82 g/mol
LogP8.27
Rot. Bonds23

About benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate

benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate (PubChem CID 174088361) has the molecular formula C32H54NO8PS and a molecular weight of 643.82 g/mol. Its IUPAC name is benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
PubChem CID174088361
Molecular FormulaC32H54NO8PS
Molecular Weight643.82 g/mol
Exact Mass643.33
IUPAC Namebenzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=S)N[C@H]1C[C@H](COC(=O)OCc2ccccc2)[C@H](OP(=O)(O)OC)C1OC
InChIInChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(43)33-28-23-27(30(31(28)37-2)41-42(35,36)38-3)25-40-32(34)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,43)(H,35,36)/t27-,28+,30+,31?/m1/s1
InChIKeyHOHRGQHLMQNBMH-YOSHAHMQSA-N
XLogP8.27
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?
The IUPAC name of benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate (CID 174088361) is benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate.
What is the SMILES notation for benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?
The canonical SMILES for benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate is CCCCCCCCCCCCCCCC(=S)N[C@H]1C[C@H](COC(=O)OCc2ccccc2)[C@H](OP(=O)(O)OC)C1OC.
What is the InChIKey of benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?
The InChIKey is HOHRGQHLMQNBMH-YOSHAHMQSA-N. The full InChI is InChI=1S/C32H54NO8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(43)33-28-23-27(30(31(28)37-2)41-42(35,36)38-3)25-40-32(34)39-24-26-20-17-16-18-21-26/h16-18,20-21,27-28,30-31H,4-15,19,22-25H2,1-3H3,(H,33,43)(H,35,36)/t27-,28+,30+,31?/m1/s1.
What are the key properties of benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?
benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate has a molecular weight of 643.82 g/mol, XLogP of 8.27, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate is sourced from PubChem (CID 174088361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).