[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate

C18H28IN3O7 — CID 57182099

IUPAC[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(CC)(COC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O)C2O)cc1I
InChIInChI=1S/C18H28IN3O7/c1-5-18(6-2,8-27-4)9-28-17(26)21-14-11(19)7-22(16(25)20-14)15-13(24)12(23)10(3)29-15/h7,10,12-13,15,23-24H,5-6,8-9H2,1-4H3,(H,20,21,25,26)/t10-,12?,13?,15-/m1/s1
InChIKeyDXBKOMCBKMXERQ-DPBOGPHSSA-N
MW525.34 g/mol
LogP1.49
Rot. Bonds8

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

[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (PubChem CID 57182099) has the molecular formula C18H28IN3O7 and a molecular weight of 525.34 g/mol. Its IUPAC name is [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
PubChem CID57182099
Molecular FormulaC18H28IN3O7
Molecular Weight525.34 g/mol
Exact Mass525.10
IUPAC Name[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(CC)(COC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O)C2O)cc1I
InChIInChI=1S/C18H28IN3O7/c1-5-18(6-2,8-27-4)9-28-17(26)21-14-11(19)7-22(16(25)20-14)15-13(24)12(23)10(3)29-15/h7,10,12-13,15,23-24H,5-6,8-9H2,1-4H3,(H,20,21,25,26)/t10-,12?,13?,15-/m1/s1
InChIKeyDXBKOMCBKMXERQ-DPBOGPHSSA-N
XLogP1.49
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.34
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate (CID 57182099) is [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is CCC(CC)(COC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)C(O)C2O)cc1I.
What is the InChIKey of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is DXBKOMCBKMXERQ-DPBOGPHSSA-N. The full InChI is InChI=1S/C18H28IN3O7/c1-5-18(6-2,8-27-4)9-28-17(26)21-14-11(19)7-22(16(25)20-14)15-13(24)12(23)10(3)29-15/h7,10,12-13,15,23-24H,5-6,8-9H2,1-4H3,(H,20,21,25,26)/t10-,12?,13?,15-/m1/s1.
What are the key properties of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate?
[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 525.34 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 57182099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).