butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium

C17H28N2O6P+ — CID 122468507

About butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium

butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium (PubChem CID 122468507) has the molecular formula C17H28N2O6P+ and a molecular weight of 387.39 g/mol. Its IUPAC name is butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium
• PubChem CID: 122468507
• Molecular Formula: C17H28N2O6P+
• Molecular Weight: 387.39 g/mol
• Exact Mass: 387.17
• IUPAC Name: butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium
• SMILES: CCC(C)[P+](=O)OC(C)(C)C[C@H]1CC(n2ccc(=O)[nH]c2=O)[C@H](O)C1O
• InChI: InChI=1S/C17H27N2O6P/c1-5-10(2)26(24)25-17(3,4)9-11-8-12(15(22)14(11)21)19-7-6-13(20)18-16(19)23/h6-7,10-12,14-15,21-22H,5,8-9H2,1-4H3/p+1/t10?,11-,12?,14?,15+/m1/s1
• InChIKey: HFGNANVVYCZPSF-MMTMDNPKSA-O
• XLogP: 1.55
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.39
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium?

The IUPAC name of butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium (CID 122468507) is butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium.

What is the SMILES notation for butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium?

The canonical SMILES for butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium is CCC(C)[P+](=O)OC(C)(C)C[C@H]1CC(n2ccc(=O)[nH]c2=O)[C@H](O)C1O.

What is the InChIKey of butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium?

The InChIKey is HFGNANVVYCZPSF-MMTMDNPKSA-O. The full InChI is InChI=1S/C17H27N2O6P/c1-5-10(2)26(24)25-17(3,4)9-11-8-12(15(22)14(11)21)19-7-6-13(20)18-16(19)23/h6-7,10-12,14-15,21-22H,5,8-9H2,1-4H3/p+1/t10?,11-,12?,14?,15+/m1/s1.

What are the key properties of butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium?

butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium has a molecular weight of 387.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl-[1-[(1R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-oxophosphanium is sourced from PubChem (CID 122468507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).