[(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium

C19H27N4O10P — CID 146031052

About [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium

[(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium (PubChem CID 146031052) has the molecular formula C19H27N4O10P and a molecular weight of 502.42 g/mol. Its IUPAC name is [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
• PubChem CID: 146031052
• Molecular Formula: C19H27N4O10P
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.15
• IUPAC Name: [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
• SMILES: CNCCCC(=O)OCOC(=O)CCC(=O)Nc1ccn([C@H]2CC[C@@H](CO[P+](=O)[O-])O2)c(=O)n1
• InChI: InChI=1S/C19H27N4O10P/c1-20-9-2-3-17(25)30-12-31-18(26)7-5-15(24)21-14-8-10-23(19(27)22-14)16-6-4-13(33-16)11-32-34(28)29/h8,10,13,16,20H,2-7,9,11-12H2,1H3,(H,21,22,24,27)/t13-,16+/m0/s1
• InChIKey: UVMFEDMWIUEPNE-XJKSGUPXSA-N
• XLogP: -0.28
• TPSA: 187.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?

The IUPAC name of [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium (CID 146031052) is [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium.

What is the SMILES notation for [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?

The canonical SMILES for [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium is CNCCCC(=O)OCOC(=O)CCC(=O)Nc1ccn([C@H]2CC[C@@H](CO[P+](=O)[O-])O2)c(=O)n1.

What is the InChIKey of [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?

The InChIKey is UVMFEDMWIUEPNE-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H27N4O10P/c1-20-9-2-3-17(25)30-12-31-18(26)7-5-15(24)21-14-8-10-23(19(27)22-14)16-6-4-13(33-16)11-32-34(28)29/h8,10,13,16,20H,2-7,9,11-12H2,1H3,(H,21,22,24,27)/t13-,16+/m0/s1.

What are the key properties of [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?

[(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium has a molecular weight of 502.42 g/mol, XLogP of -0.28, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium is sourced from PubChem (CID 146031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).