3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid

C21H31N4O17P — CID 89244545

About 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid

3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid (PubChem CID 89244545) has the molecular formula C21H31N4O17P and a molecular weight of 642.46 g/mol. Its IUPAC name is 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid
• PubChem CID: 89244545
• Molecular Formula: C21H31N4O17P
• Molecular Weight: 642.46 g/mol
• Exact Mass: 642.14
• IUPAC Name: 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid
• SMILES: Nc1ccn(C2OC(COP(=O)(O)O[C@@]3(C=O)CC(O)[C@@H](NC(=O)CC(=O)O)C([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C21H31N4O17P/c22-11-1-2-25(20(36)23-11)19-17(35)16(34)10(40-19)6-39-43(37,38)42-21(7-27)4-8(28)14(24-12(30)3-13(31)32)18(41-21)15(33)9(29)5-26/h1-2,7-10,14-19,26,28-29,33-35H,3-6H2,(H,24,30)(H,31,32)(H,37,38)(H2,22,23,36)/t8?,9-,10?,14-,15-,16-,17-,18?,19?,21-/m1/s1
• InChIKey: IJMFTKXRXLNNKS-FMGJLJDGSA-N
• XLogP: -5.70
• TPSA: 339.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.46
LogP ≤ 5	-5.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid (CID 89244545) is 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid is Nc1ccn(C2OC(COP(=O)(O)O[C@@]3(C=O)CC(O)[C@@H](NC(=O)CC(=O)O)C([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid?

The InChIKey is IJMFTKXRXLNNKS-FMGJLJDGSA-N. The full InChI is InChI=1S/C21H31N4O17P/c22-11-1-2-25(20(36)23-11)19-17(35)16(34)10(40-19)6-39-43(37,38)42-21(7-27)4-8(28)14(24-12(30)3-13(31)32)18(41-21)15(33)9(29)5-26/h1-2,7-10,14-19,26,28-29,33-35H,3-6H2,(H,24,30)(H,31,32)(H,37,38)(H2,22,23,36)/t8?,9-,10?,14-,15-,16-,17-,18?,19?,21-/m1/s1.

What are the key properties of 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid?

3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid has a molecular weight of 642.46 g/mol, XLogP of -5.70, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,6R)-6-[[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-formyl-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 89244545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).