[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

C22H28N6O10P+ — CID 134518525

About [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (PubChem CID 134518525) has the molecular formula C22H28N6O10P+ and a molecular weight of 567.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• PubChem CID: 134518525
• Molecular Formula: C22H28N6O10P+
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.16
• IUPAC Name: [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• SMILES: CCCCOC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H27N6O10P/c1-3-4-12-35-20(32)14(2)28(38-15-8-6-5-7-9-15)39(34)36-13-22(25-26-23)18(31)17(30)19(37-22)27-11-10-16(29)24-21(27)33/h5-11,14,17-19,30-31H,3-4,12-13H2,1-2H3/p+1/t14?,17-,18+,19-,22-/m1/s1
• InChIKey: MTHSDUGZOCTQMX-MSVHBDGXSA-O
• XLogP: 1.50
• TPSA: 218.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (CID 134518525) is [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is CCCCOC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The InChIKey is MTHSDUGZOCTQMX-MSVHBDGXSA-O. The full InChI is InChI=1S/C22H27N6O10P/c1-3-4-12-35-20(32)14(2)28(38-15-8-6-5-7-9-15)39(34)36-13-22(25-26-23)18(31)17(30)19(37-22)27-11-10-16(29)24-21(27)33/h5-11,14,17-19,30-31H,3-4,12-13H2,1-2H3/p+1/t14?,17-,18+,19-,22-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium has a molecular weight of 567.47 g/mol, XLogP of 1.50, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-butoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is sourced from PubChem (CID 134518525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).