2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid

C18H21N5O11S — CID 87771577

About 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid

2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid (PubChem CID 87771577) has the molecular formula C18H21N5O11S and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid
• PubChem CID: 87771577
• Molecular Formula: C18H21N5O11S
• Molecular Weight: 515.46 g/mol
• Exact Mass: 515.10
• IUPAC Name: 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid
• SMILES: O=C(CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O)OC(C(=O)O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N5O11S/c24-5-8-10(26)11(27)15(33-8)23-4-6(13(28)22-18(23)35)1-19-3-9(25)34-12(16(30)31)7-2-20-17(32)21-14(7)29/h2,4,8,10-12,15,19,24,26-27H,1,3,5H2,(H,30,31)(H,22,28,35)(H2,20,21,29,32)/t8-,10-,11-,12?,15-/m1/s1
• InChIKey: RQUMUZRKNQPQKQ-LNGZYZRESA-N
• XLogP: -3.65
• TPSA: 249.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid?

The IUPAC name of 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid (CID 87771577) is 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid.

What is the SMILES notation for 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid?

The canonical SMILES for 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid is O=C(CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O)OC(C(=O)O)c1c[nH]c(=O)[nH]c1=O.

What is the InChIKey of 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid?

The InChIKey is RQUMUZRKNQPQKQ-LNGZYZRESA-N. The full InChI is InChI=1S/C18H21N5O11S/c24-5-8-10(26)11(27)15(33-8)23-4-6(13(28)22-18(23)35)1-19-3-9(25)34-12(16(30)31)7-2-20-17(32)21-14(7)29/h2,4,8,10-12,15,19,24,26-27H,1,3,5H2,(H,30,31)(H,22,28,35)(H2,20,21,29,32)/t8-,10-,11-,12?,15-/m1/s1.

What are the key properties of 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid?

2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 515.46 g/mol, XLogP of -3.65, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylamino]acetyl]oxy-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 87771577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).