(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C26H40N7O17P — CID 46900568

About (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 46900568) has the molecular formula C26H40N7O17P and a molecular weight of 753.61 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 46900568
• Molecular Formula: C26H40N7O17P
• Molecular Weight: 753.61 g/mol
• Exact Mass: 753.22
• IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCC(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@@H]2O)nn1
• InChI: InChI=1S/C26H40N7O17P/c1-2-3-12(35)11-7-32(31-30-11)8-17(38)29-18-13(36)6-26(24(42)43,49-22(18)19(39)14(37)9-34)50-51(45,46)47-10-15-20(40)21(41)23(48-15)33-5-4-16(27)28-25(33)44/h4-5,7,12-15,18-23,34-37,39-41H,2-3,6,8-10H2,1H3,(H,29,38)(H,42,43)(H,45,46)(H2,27,28,44)/t12?,13-,14+,15+,18+,19+,20+,21+,22+,23+,26+/m0/s1
• InChIKey: ZUFNUYSEQDIVKN-PSTOCTHHSA-N
• XLogP: -5.17
• TPSA: 373.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.61
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 46900568) is (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCC(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@@H]2O)nn1.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is ZUFNUYSEQDIVKN-PSTOCTHHSA-N. The full InChI is InChI=1S/C26H40N7O17P/c1-2-3-12(35)11-7-32(31-30-11)8-17(38)29-18-13(36)6-26(24(42)43,49-22(18)19(39)14(37)9-34)50-51(45,46)47-10-15-20(40)21(41)23(48-15)33-5-4-16(27)28-25(33)44/h4-5,7,12-15,18-23,34-37,39-41H,2-3,6,8-10H2,1H3,(H,29,38)(H,42,43)(H,45,46)(H2,27,28,44)/t12?,13-,14+,15+,18+,19+,20+,21+,22+,23+,26+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 753.61 g/mol, XLogP of -5.17, 16 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 46900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).