N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide

C19H22N4O6 — CID 5274097

IUPACN-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c([C@H]3C=C[C@@H](COC4(C)OC(=O)C(C)(C)O4)O3)c[nH]c12
InChIInChI=1S/C19H22N4O6/c1-10(24)23-16-15-14(21-9-22-16)12(7-20-15)13-6-5-11(27-13)8-26-19(4)28-17(25)18(2,3)29-19/h5-7,9,11,13,20H,8H2,1-4H3,(H,21,22,23,24)/t11-,13+,19?/m0/s1
InChIKeyGEDBKLVQJCSZJE-UXVCLIMPSA-N
MW402.41 g/mol
LogP1.95
Rot. Bonds5

About N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide

N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide (PubChem CID 5274097) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide
PubChem CID5274097
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC NameN-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c([C@H]3C=C[C@@H](COC4(C)OC(=O)C(C)(C)O4)O3)c[nH]c12
InChIInChI=1S/C19H22N4O6/c1-10(24)23-16-15-14(21-9-22-16)12(7-20-15)13-6-5-11(27-13)8-26-19(4)28-17(25)18(2,3)29-19/h5-7,9,11,13,20H,8H2,1-4H3,(H,21,22,23,24)/t11-,13+,19?/m0/s1
InChIKeyGEDBKLVQJCSZJE-UXVCLIMPSA-N
XLogP1.95
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide (CID 5274097) is N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide is CC(=O)Nc1ncnc2c([C@H]3C=C[C@@H](COC4(C)OC(=O)C(C)(C)O4)O3)c[nH]c12.
What is the InChIKey of N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide?
The InChIKey is GEDBKLVQJCSZJE-UXVCLIMPSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-10(24)23-16-15-14(21-9-22-16)12(7-20-15)13-6-5-11(27-13)8-26-19(4)28-17(25)18(2,3)29-19/h5-7,9,11,13,20H,8H2,1-4H3,(H,21,22,23,24)/t11-,13+,19?/m0/s1.
What are the key properties of N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide?
N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide has a molecular weight of 402.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,5S)-5-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 5274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).