3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate

C15H23IN4O7 — CID 151726172

IUPAC3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCC(=O)NCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C=C1I
InChIInChI=1S/C15H23IN4O7/c1-7-10(22)11(23)12(27-7)20-6-9(16)15(17,19-14(20)25)13(24)26-5-3-4-18-8(2)21/h6-7,10-12,22-23H,3-5,17H2,1-2H3,(H,18,21)(H,19,25)/t7-,10-,11-,12-,15?/m1/s1
InChIKeyRJPQMVIRUYZHTO-YGPJGAFXSA-N
MW498.27 g/mol
LogP-1.52
Rot. Bonds6

About 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate

3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate (PubChem CID 151726172) has the molecular formula C15H23IN4O7 and a molecular weight of 498.27 g/mol. Its IUPAC name is 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate
PubChem CID151726172
Molecular FormulaC15H23IN4O7
Molecular Weight498.27 g/mol
Exact Mass498.06
IUPAC Name3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate
SMILESCC(=O)NCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C=C1I
InChIInChI=1S/C15H23IN4O7/c1-7-10(22)11(23)12(27-7)20-6-9(16)15(17,19-14(20)25)13(24)26-5-3-4-18-8(2)21/h6-7,10-12,22-23H,3-5,17H2,1-2H3,(H,18,21)(H,19,25)/t7-,10-,11-,12-,15?/m1/s1
InChIKeyRJPQMVIRUYZHTO-YGPJGAFXSA-N
XLogP-1.52
TPSA163.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
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 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate (CID 151726172) is 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate is CC(=O)NCCCOC(=O)C1(N)NC(=O)N([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C=C1I.
What is the InChIKey of 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate?
The InChIKey is RJPQMVIRUYZHTO-YGPJGAFXSA-N. The full InChI is InChI=1S/C15H23IN4O7/c1-7-10(22)11(23)12(27-7)20-6-9(16)15(17,19-14(20)25)13(24)26-5-3-4-18-8(2)21/h6-7,10-12,22-23H,3-5,17H2,1-2H3,(H,18,21)(H,19,25)/t7-,10-,11-,12-,15?/m1/s1.
What are the key properties of 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate?
3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate has a molecular weight of 498.27 g/mol, XLogP of -1.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 151726172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).