1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C18H27N6O9PS — CID 123918161

About 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123918161) has the molecular formula C18H27N6O9PS and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 123918161
• Molecular Formula: C18H27N6O9PS
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.13
• IUPAC Name: 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [H]/N=C(\C)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)SCc1[nH]c(=O)[nH]c1O
• InChI: InChI=1S/C18H27N6O9PS/c1-8(19)9(2)23-34(31,35-7-10-14(27)22-16(28)20-10)32-6-11-13(26)18(3,30)15(33-11)24-5-4-12(25)21-17(24)29/h4-5,9,11,13,15,19,26-27,30H,6-7H2,1-3H3,(H,23,31)(H2,20,22,28)(H,21,25,29)/b19-8+
• InChIKey: VKZXQPOXZGRIQJ-UFWORHAWSA-N
• XLogP: -0.66
• TPSA: 235.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 123918161) is 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione is [H]/N=C(\C)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)SCc1[nH]c(=O)[nH]c1O.

What is the InChIKey of 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is VKZXQPOXZGRIQJ-UFWORHAWSA-N. The full InChI is InChI=1S/C18H27N6O9PS/c1-8(19)9(2)23-34(31,35-7-10-14(27)22-16(28)20-10)32-6-11-13(26)18(3,30)15(33-11)24-5-4-12(25)21-17(24)29/h4-5,9,11,13,15,19,26-27,30H,6-7H2,1-3H3,(H,23,31)(H2,20,22,28)(H,21,25,29)/b19-8+.

What are the key properties of 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 534.49 g/mol, XLogP of -0.66, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dihydroxy-5-[[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylsulfanyl-(3-iminobutan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).