4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium

C45H58ClN18O19+3 — CID 161165093

About 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium

4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium (PubChem CID 161165093) has the molecular formula C45H58ClN18O19+3 and a molecular weight of 1190.52 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
• PubChem CID: 161165093
• Molecular Formula: C45H58ClN18O19+3
• Molecular Weight: 1190.52 g/mol
• Exact Mass: 1189.38
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
• SMILES: C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1O.C=C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.CC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.N=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C=CCl)[C@@H]1O
• InChI: InChI=1S/C12H15N3O4.C11H12ClN5O5.C11H15N5O5.C11H13N5O5/c1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18;12-3-1-6-8(20)11(5-18,15-16-13)22-9(6)17-4-2-7(19)14-10(17)21;2*1-2-6-8(19)11(5-17,14-15-12)21-9(6)16-4-3-7(18)13-10(16)20/h1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18);1-4,6,8-9,13,18,20H,5H2;3-4,6,8-9,12,17,19H,2,5H2,1H3;2-4,6,8-9,12,17,19H,1,5H2/p+3/t7-,9-,10+,12+;3*6-,8-,9+,11+/m0000/s1
• InChIKey: UQKPXSMPQKTYQS-WUWFDDDGSA-Q
• XLogP: -5.09
• TPSA: 575.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.52
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium (CID 161165093) is 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium is C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1O.C=C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.CC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.N=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C=CCl)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?

The InChIKey is UQKPXSMPQKTYQS-WUWFDDDGSA-Q. The full InChI is InChI=1S/C12H15N3O4.C11H12ClN5O5.C11H15N5O5.C11H13N5O5/c1-3-12(6-16)9(17)7(2)10(19-12)15-5-4-8(13)14-11(15)18;12-3-1-6-8(20)11(5-18,15-16-13)22-9(6)17-4-2-7(19)14-10(17)21;2*1-2-6-8(19)11(5-17,14-15-12)21-9(6)16-4-3-7(18)13-10(16)20/h1,4-5,7,9-10,16-17H,6H2,2H3,(H2,13,14,18);1-4,6,8-9,13,18,20H,5H2;3-4,6,8-9,12,17,19H,2,5H2,1H3;2-4,6,8-9,12,17,19H,1,5H2/p+3/t7-,9-,10+,12+;3*6-,8-,9+,11+/m0000/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?

4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium has a molecular weight of 1190.52 g/mol, XLogP of -5.09, 14 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;[(2R,3S,4S,5R)-4-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium;[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium is sourced from PubChem (CID 161165093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).