[(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C20H33N5O16P2 — CID 146035873

About [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 146035873) has the molecular formula C20H33N5O16P2 and a molecular weight of 661.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 146035873
• Molecular Formula: C20H33N5O16P2
• Molecular Weight: 661.45 g/mol
• Exact Mass: 661.14
• IUPAC Name: [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CC(=O)N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](NC(=O)[C@@H](C)N)[C@@H]1O
• InChI: InChI=1S/C20H33N5O16P2/c1-7(21)17(31)24-12-8(2)38-19(13(15(12)29)22-9(3)26)40-43(35,36)41-42(33,34)37-6-10-14(28)16(30)18(39-10)25-5-4-11(27)23-20(25)32/h4-5,7-8,10,12-16,18-19,28-30H,6,21H2,1-3H3,(H,22,26)(H,24,31)(H,33,34)(H,35,36)(H,23,27,32)/t7-,8-,10-,12-,13+,14-,15+,16-,18-,19-/m1/s1
• InChIKey: MKKUSXQGXRCMBE-DROKCYGHSA-N
• XLogP: -4.15
• TPSA: 320.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.45
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 146035873) is [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CC(=O)N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](NC(=O)[C@@H](C)N)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is MKKUSXQGXRCMBE-DROKCYGHSA-N. The full InChI is InChI=1S/C20H33N5O16P2/c1-7(21)17(31)24-12-8(2)38-19(13(15(12)29)22-9(3)26)40-43(35,36)41-42(33,34)37-6-10-14(28)16(30)18(39-10)25-5-4-11(27)23-20(25)32/h4-5,7-8,10,12-16,18-19,28-30H,6,21H2,1-3H3,(H,22,26)(H,24,31)(H,33,34)(H,35,36)(H,23,27,32)/t7-,8-,10-,12-,13+,14-,15+,16-,18-,19-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 661.45 g/mol, XLogP of -4.15, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 146035873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).