1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid

C35H36N8O6S2 — CID 175988935

About 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid

1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid (PubChem CID 175988935) has the molecular formula C35H36N8O6S2 and a molecular weight of 728.86 g/mol. Its IUPAC name is 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
• PubChem CID: 175988935
• Molecular Formula: C35H36N8O6S2
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.22
• IUPAC Name: 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
• SMILES: O=C(O)N1CCOC[C@H]1c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2COCCN2)c2cc[nH]c12
• InChI: InChI=1S/C18H18N4O4S.C17H18N4O2S/c23-16-15-13(5-6-19-15)22(17(27)20-16)9-11-3-1-2-4-12(11)14-10-26-8-7-21(14)18(24)25;22-16-15-14(5-6-19-15)21(17(24)20-16)9-11-3-1-2-4-12(11)13-10-23-8-7-18-13/h1-6,14,19H,7-10H2,(H,24,25)(H,20,23,27);1-6,13,18-19H,7-10H2,(H,20,22,24)/t14-;13-/m00/s1
• InChIKey: KZPOYCKLIPRFTA-ALKXEWLGSA-N
• XLogP: 4.58
• TPSA: 178.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?

The IUPAC name of 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid (CID 175988935) is 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid is O=C(O)N1CCOC[C@H]1c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2COCCN2)c2cc[nH]c12.

What is the InChIKey of 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?

The InChIKey is KZPOYCKLIPRFTA-ALKXEWLGSA-N. The full InChI is InChI=1S/C18H18N4O4S.C17H18N4O2S/c23-16-15-13(5-6-19-15)22(17(27)20-16)9-11-3-1-2-4-12(11)14-10-26-8-7-21(14)18(24)25;22-16-15-14(5-6-19-15)21(17(24)20-16)9-11-3-1-2-4-12(11)13-10-23-8-7-18-13/h1-6,14,19H,7-10H2,(H,24,25)(H,20,23,27);1-6,13,18-19H,7-10H2,(H,20,22,24)/t14-;13-/m00/s1.

What are the key properties of 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?

1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid has a molecular weight of 728.86 g/mol, XLogP of 4.58, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175988935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).