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

C18H26NO9P — CID 174088356

IUPAC[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
SMILESCOC1[C@@H](NC(C)=O)C[C@H](COC(=O)OCc2ccccc2)[C@@H]1OP(=O)(O)OC
InChIInChI=1S/C18H26NO9P/c1-12(20)19-15-9-14(16(17(15)24-2)28-29(22,23)25-3)11-27-18(21)26-10-13-7-5-4-6-8-13/h4-8,14-17H,9-11H2,1-3H3,(H,19,20)(H,22,23)/t14-,15+,16+,17?/m1/s1
InChIKeyDQORZFIWUVCWBI-WTYVYLTKSA-N
MW431.38 g/mol
LogP2.01
Rot. Bonds9

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

[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate (PubChem CID 174088356) has the molecular formula C18H26NO9P and a molecular weight of 431.38 g/mol. Its IUPAC name is [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
PubChem CID174088356
Molecular FormulaC18H26NO9P
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
SMILESCOC1[C@@H](NC(C)=O)C[C@H](COC(=O)OCc2ccccc2)[C@@H]1OP(=O)(O)OC
InChIInChI=1S/C18H26NO9P/c1-12(20)19-15-9-14(16(17(15)24-2)28-29(22,23)25-3)11-27-18(21)26-10-13-7-5-4-6-8-13/h4-8,14-17H,9-11H2,1-3H3,(H,19,20)(H,22,23)/t14-,15+,16+,17?/m1/s1
InChIKeyDQORZFIWUVCWBI-WTYVYLTKSA-N
XLogP2.01
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361
benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088321
benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088316
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
CID 174088396
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
CID 174092181
CID 174092181
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
CID 174092185
CID 174092185
CID 174092184
CID 174092184
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
CID 174092077

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate?
The IUPAC name of [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate (CID 174088356) is [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate.
What is the SMILES notation for [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate?
The canonical SMILES for [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate is COC1[C@@H](NC(C)=O)C[C@H](COC(=O)OCc2ccccc2)[C@@H]1OP(=O)(O)OC.
What is the InChIKey of [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate?
The InChIKey is DQORZFIWUVCWBI-WTYVYLTKSA-N. The full InChI is InChI=1S/C18H26NO9P/c1-12(20)19-15-9-14(16(17(15)24-2)28-29(22,23)25-3)11-27-18(21)26-10-13-7-5-4-6-8-13/h4-8,14-17H,9-11H2,1-3H3,(H,19,20)(H,22,23)/t14-,15+,16+,17?/m1/s1.
What are the key properties of [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate?
[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate has a molecular weight of 431.38 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate is sourced from PubChem (CID 174088356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).