3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate

C15H22IN3O7 — CID 54119060

IUPAC3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCOCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I
InChIInChI=1S/C15H22IN3O7/c1-3-24-5-4-6-25-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)26-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
InChIKeyNMJAOCXFAUJSJI-UORFTKCHSA-N
MW483.26 g/mol
LogP0.46
Rot. Bonds7

About 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate

3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (PubChem CID 54119060) has the molecular formula C15H22IN3O7 and a molecular weight of 483.26 g/mol. Its IUPAC name is 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
PubChem CID54119060
Molecular FormulaC15H22IN3O7
Molecular Weight483.26 g/mol
Exact Mass483.05
IUPAC Name3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCOCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I
InChIInChI=1S/C15H22IN3O7/c1-3-24-5-4-6-25-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)26-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
InChIKeyNMJAOCXFAUJSJI-UORFTKCHSA-N
XLogP0.46
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.26
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (CID 54119060) is 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is CCOCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I.
What is the InChIKey of 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is NMJAOCXFAUJSJI-UORFTKCHSA-N. The full InChI is InChI=1S/C15H22IN3O7/c1-3-24-5-4-6-25-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)26-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1.
What are the key properties of 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 483.26 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 54119060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).