N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide

C18H21N5O7 — CID 59043126

IUPACN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide
SMILESCOC1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C#CCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N5O7/c1-29-15-14(26)12(8-24)30-17(15)23-7-10(16(27)22-18(23)28)3-2-4-20-13(25)5-11-6-19-9-21-11/h6-7,9,12,14-15,17,24,26H,4-5,8H2,1H3,(H,19,21)(H,20,25)(H,22,27,28)/t12-,14+,15?,17-/m1/s1
InChIKeyAWJRJJWVOGOXFQ-IMPPXLGYSA-N
MW419.39 g/mol
LogP-2.76
Rot. Bonds6

About N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide

N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 59043126) has the molecular formula C18H21N5O7 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide
PubChem CID59043126
Molecular FormulaC18H21N5O7
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide
SMILESCOC1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C#CCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N5O7/c1-29-15-14(26)12(8-24)30-17(15)23-7-10(16(27)22-18(23)28)3-2-4-20-13(25)5-11-6-19-9-21-11/h6-7,9,12,14-15,17,24,26H,4-5,8H2,1H3,(H,19,21)(H,20,25)(H,22,27,28)/t12-,14+,15?,17-/m1/s1
InChIKeyAWJRJJWVOGOXFQ-IMPPXLGYSA-N
XLogP-2.76
TPSA171.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 5-2.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide?
The IUPAC name of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide (CID 59043126) is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide.
What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide?
The canonical SMILES for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide is COC1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C#CCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O.
What is the InChIKey of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide?
The InChIKey is AWJRJJWVOGOXFQ-IMPPXLGYSA-N. The full InChI is InChI=1S/C18H21N5O7/c1-29-15-14(26)12(8-24)30-17(15)23-7-10(16(27)22-18(23)28)3-2-4-20-13(25)5-11-6-19-9-21-11/h6-7,9,12,14-15,17,24,26H,4-5,8H2,1H3,(H,19,21)(H,20,25)(H,22,27,28)/t12-,14+,15?,17-/m1/s1.
What are the key properties of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide?
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 419.39 g/mol, XLogP of -2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 59043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).