[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate

C25H42N2O24P2 — CID 165368717

About [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate

[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate (PubChem CID 165368717) has the molecular formula C25H42N2O24P2 and a molecular weight of 816.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
• PubChem CID: 165368717
• Molecular Formula: C25H42N2O24P2
• Molecular Weight: 816.55 g/mol
• Exact Mass: 816.16
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
• SMILES: O=COCCC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)C(OC(=O)CCO)[C@H]2NC(=O)CCO)[C@@H](O)[C@@H]1OC(=O)CCO
• InChI: InChI=1S/C25H42N2O24P2/c28-5-1-14(33)26-19-23(49-17(36)3-7-30)21(50-52(38,39)40)12(9-31)46-24(19)45-10-13-20(37)22(48-16(35)2-6-29)18(25(47-13)51-53(41,42)43)27-15(34)4-8-44-11-32/h11-13,18-25,28-31,37H,1-10H2,(H,26,33)(H,27,34)(H2,38,39,40)(H2,41,42,43)/t12-,13-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
• InChIKey: RRVXBMSZGMWZMV-SOPRYNABSA-N
• XLogP: -6.10
• TPSA: 399.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.55
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate (CID 165368717) is [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate is O=COCCC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)C(OC(=O)CCO)[C@H]2NC(=O)CCO)[C@@H](O)[C@@H]1OC(=O)CCO.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate?

The InChIKey is RRVXBMSZGMWZMV-SOPRYNABSA-N. The full InChI is InChI=1S/C25H42N2O24P2/c28-5-1-14(33)26-19-23(49-17(36)3-7-30)21(50-52(38,39)40)12(9-31)46-24(19)45-10-13-20(37)22(48-16(35)2-6-29)18(25(47-13)51-53(41,42)43)27-15(34)4-8-44-11-32/h11-13,18-25,28-31,37H,1-10H2,(H,26,33)(H,27,34)(H2,38,39,40)(H2,41,42,43)/t12-,13-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate?

[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate has a molecular weight of 816.55 g/mol, XLogP of -6.10, 22 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate is sourced from PubChem (CID 165368717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).