[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C16H26N3O10PS — CID 165157488

IUPAC[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O
InChIInChI=1S/C16H26N3O10PS/c1-9(20)17-10(6-26-3)7-27-30(24,25)28-8-11-13(22)16(2,23)14(29-11)19-5-4-12(21)18-15(19)31/h4-5,10-11,13-14,22-23H,6-8H2,1-3H3,(H,17,20)(H,24,25)(H,18,21,31)/t10-,11-,13+,14-,16?/m1/s1
InChIKeyCDHSDEMUGWQAAW-NYNUGEOMSA-N
MW483.44 g/mol
LogP-0.80
Rot. Bonds10

About [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 165157488) has the molecular formula C16H26N3O10PS and a molecular weight of 483.44 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID165157488
Molecular FormulaC16H26N3O10PS
Molecular Weight483.44 g/mol
Exact Mass483.11
IUPAC Name[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O
InChIInChI=1S/C16H26N3O10PS/c1-9(20)17-10(6-26-3)7-27-30(24,25)28-8-11-13(22)16(2,23)14(29-11)19-5-4-12(21)18-15(19)31/h4-5,10-11,13-14,22-23H,6-8H2,1-3H3,(H,17,20)(H,24,25)(H,18,21,31)/t10-,11-,13+,14-,16?/m1/s1
InChIKeyCDHSDEMUGWQAAW-NYNUGEOMSA-N
XLogP-0.80
TPSA181.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 165157488) is [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is COC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is CDHSDEMUGWQAAW-NYNUGEOMSA-N. The full InChI is InChI=1S/C16H26N3O10PS/c1-9(20)17-10(6-26-3)7-27-30(24,25)28-8-11-13(22)16(2,23)14(29-11)19-5-4-12(21)18-15(19)31/h4-5,10-11,13-14,22-23H,6-8H2,1-3H3,(H,17,20)(H,24,25)(H,18,21,31)/t10-,11-,13+,14-,16?/m1/s1.
What are the key properties of [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 483.44 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 165157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).