2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate

C13H27N4O15P3 — CID 146696954

IUPAC2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate
SMILESCOCCOC(=O)NCCC(N=[N+]=[N-])O[C@@H]1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H27N4O15P3/c1-9-7-10(30-12(16-17-14)3-4-15-13(18)27-6-5-26-2)11(29-9)8-28-34(22,23)32-35(24,25)31-33(19,20)21/h9-12H,3-8H2,1-2H3,(H,15,18)(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,11+,12?/m0/s1
InChIKeyQPMGFNGICURAEK-YZTHKRDXSA-N
MW572.29 g/mol
LogP1.29
Rot. Bonds16

About 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate

2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate (PubChem CID 146696954) has the molecular formula C13H27N4O15P3 and a molecular weight of 572.29 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate
PubChem CID146696954
Molecular FormulaC13H27N4O15P3
Molecular Weight572.29 g/mol
Exact Mass572.07
IUPAC Name2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate
SMILESCOCCOC(=O)NCCC(N=[N+]=[N-])O[C@@H]1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H27N4O15P3/c1-9-7-10(30-12(16-17-14)3-4-15-13(18)27-6-5-26-2)11(29-9)8-28-34(22,23)32-35(24,25)31-33(19,20)21/h9-12H,3-8H2,1-2H3,(H,15,18)(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,11+,12?/m0/s1
InChIKeyQPMGFNGICURAEK-YZTHKRDXSA-N
XLogP1.29
TPSA274.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.29
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[[(2R,3R,5S)-3-(3-acetamido-1-azidopropoxy)-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 147696534
[3-[[3-[[3-[3-acetamidopropoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl [2-[[[2-[5-(6-amino-7H-purin-8-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-2-azidoethyl]amino]methyl]-5-methyloxolan-3-yl] hydrogen phosphate
CID 163714271
[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167672194
CID 158606608
CID 158606608
CID 167657546
CID 167657546
CID 147341265
CID 147341265
[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174047008
CID 147499014
CID 147499014
[[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135179047

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate (CID 146696954) is 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate is COCCOC(=O)NCCC(N=[N+]=[N-])O[C@@H]1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate?
The InChIKey is QPMGFNGICURAEK-YZTHKRDXSA-N. The full InChI is InChI=1S/C13H27N4O15P3/c1-9-7-10(30-12(16-17-14)3-4-15-13(18)27-6-5-26-2)11(29-9)8-28-34(22,23)32-35(24,25)31-33(19,20)21/h9-12H,3-8H2,1-2H3,(H,15,18)(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,11+,12?/m0/s1.
What are the key properties of 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate?
2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate has a molecular weight of 572.29 g/mol, XLogP of 1.29, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate is sourced from PubChem (CID 146696954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).