3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid

C16H23N6O9P — CID 59812559

About 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid

3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid (PubChem CID 59812559) has the molecular formula C16H23N6O9P and a molecular weight of 474.37 g/mol. Its IUPAC name is 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
• PubChem CID: 59812559
• Molecular Formula: C16H23N6O9P
• Molecular Weight: 474.37 g/mol
• Exact Mass: 474.13
• IUPAC Name: 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CCC(=O)O)C(O)[C@@H]1O
• InChI: InChI=1S/C16H23N6O9P/c1-2-17-16(27)21-13-10-14(19-6-18-13)22(7-20-10)15-12(26)11(25)8(31-15)5-30-32(28,29)4-3-9(23)24/h6-8,11-12,15,25-26H,2-5H2,1H3,(H,23,24)(H,28,29)(H2,17,18,19,21,27)/t8-,11?,12+,15-/m1/s1
• InChIKey: RUUQIWQTTUWTKB-VWYPAOBRSA-N
• XLogP: -0.74
• TPSA: 218.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid?

The IUPAC name of 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid (CID 59812559) is 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid.

What is the SMILES notation for 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid?

The canonical SMILES for 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CCC(=O)O)C(O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid?

The InChIKey is RUUQIWQTTUWTKB-VWYPAOBRSA-N. The full InChI is InChI=1S/C16H23N6O9P/c1-2-17-16(27)21-13-10-14(19-6-18-13)22(7-20-10)15-12(26)11(25)8(31-15)5-30-32(28,29)4-3-9(23)24/h6-8,11-12,15,25-26H,2-5H2,1H3,(H,23,24)(H,28,29)(H2,17,18,19,21,27)/t8-,11?,12+,15-/m1/s1.

What are the key properties of 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid?

3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid has a molecular weight of 474.37 g/mol, XLogP of -0.74, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 59812559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).