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

C15H22IN3O6 — CID 54180842

IUPACpentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I
InChIInChI=1S/C15H22IN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
InChIKeyPBRGPWBZQBYGAW-UORFTKCHSA-N
MW467.26 g/mol
LogP1.23
Rot. Bonds6

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

pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (PubChem CID 54180842) has the molecular formula C15H22IN3O6 and a molecular weight of 467.26 g/mol. Its IUPAC name is pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
PubChem CID54180842
Molecular FormulaC15H22IN3O6
Molecular Weight467.26 g/mol
Exact Mass467.06
IUPAC Namepentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I
InChIInChI=1S/C15H22IN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
InChIKeyPBRGPWBZQBYGAW-UORFTKCHSA-N
XLogP1.23
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (CID 54180842) is pentyl 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 pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I.
What is the InChIKey of pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is PBRGPWBZQBYGAW-UORFTKCHSA-N. The full InChI is InChI=1S/C15H22IN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/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 pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
pentyl 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 467.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 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 54180842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).