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

C27H42N2O26P2 — CID 165368703

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

[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate (PubChem CID 165368703) has the molecular formula C27H42N2O26P2 and a molecular weight of 872.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
• PubChem CID: 165368703
• Molecular Formula: C27H42N2O26P2
• Molecular Weight: 872.57 g/mol
• Exact Mass: 872.15
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
• SMILES: O=COCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CCOC=O)[C@@H](OC(=O)CCO)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CCOC=O
• InChI: InChI=1S/C27H42N2O26P2/c30-5-1-18(37)52-24-20(28-16(35)2-6-46-11-32)27(55-57(43,44)45)51-15(22(24)39)10-49-26-21(29-17(36)3-7-47-12-33)25(53-19(38)4-8-48-13-34)23(14(9-31)50-26)54-56(40,41)42/h11-15,20-27,30-31,39H,1-10H2,(H,28,35)(H,29,36)(H2,40,41,42)(H2,43,44,45)/t14-,15-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
• InChIKey: AVMDGISPFHVPRA-BNDUCDJISA-N
• XLogP: -5.74
• TPSA: 411.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.57
LogP ≤ 5	-5.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate (CID 165368703) is [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate.

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

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

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

The InChIKey is AVMDGISPFHVPRA-BNDUCDJISA-N. The full InChI is InChI=1S/C27H42N2O26P2/c30-5-1-18(37)52-24-20(28-16(35)2-6-46-11-32)27(55-57(43,44)45)51-15(22(24)39)10-49-26-21(29-17(36)3-7-47-12-33)25(53-19(38)4-8-48-13-34)23(14(9-31)50-26)54-56(40,41)42/h11-15,20-27,30-31,39H,1-10H2,(H,28,35)(H,29,36)(H2,40,41,42)(H2,43,44,45)/t14-,15-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1.

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

[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate has a molecular weight of 872.57 g/mol, XLogP of -5.74, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate is sourced from PubChem (CID 165368703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).