(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C42H60N2O39P2-6 — CID 165415488

About (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 165415488) has the molecular formula C42H60N2O39P2-6 and a molecular weight of 1278.87 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 165415488
• Molecular Formula: C42H60N2O39P2-6
• Molecular Weight: 1278.87 g/mol
• Exact Mass: 1278.23
• IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
• SMILES: O=COCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCO)[C@@H](OC(=O)CCO)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)CCOC=O
• InChI: InChI=1S/C42H66N2O39P2/c45-5-1-23(54)43-27-35(77-25(56)2-6-46)31(60)21(75-38(27)83-85(68,69)70)13-73-37-28(44-24(55)3-7-71-15-49)36(78-26(57)4-8-72-16-50)34(82-84(65,66)67)22(76-37)14-74-41(39(61)62)10-20(30(59)33(80-41)19(53)12-48)79-42(40(63)64)9-17(51)29(58)32(81-42)18(52)11-47/h15-22,27-38,45-48,51-53,58-60H,1-14H2,(H,43,54)(H,44,55)(H,61,62)(H,63,64)(H2,65,66,67)(H2,68,69,70)/p-6/t17-,18-,19-,20-,21-,22-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m1/s1
• InChIKey: JNBOEAORPICAMN-KWLHYESBSA-H
• XLogP: -15.78
• TPSA: 655.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.87
LogP ≤ 5	-15.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

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,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 165415488) is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is O=COCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCO)[C@@H](OC(=O)CCO)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)CCOC=O.

What is the InChIKey of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is JNBOEAORPICAMN-KWLHYESBSA-H. The full InChI is InChI=1S/C42H66N2O39P2/c45-5-1-23(54)43-27-35(77-25(56)2-6-46)31(60)21(75-38(27)83-85(68,69)70)13-73-37-28(44-24(55)3-7-71-15-49)36(78-26(57)4-8-72-16-50)34(82-84(65,66)67)22(76-37)14-74-41(39(61)62)10-20(30(59)33(80-41)19(53)12-48)79-42(40(63)64)9-17(51)29(58)32(81-42)18(52)11-47/h15-22,27-38,45-48,51-53,58-60H,1-14H2,(H,43,54)(H,44,55)(H,61,62)(H,63,64)(H2,65,66,67)(H2,68,69,70)/p-6/t17-,18-,19-,20-,21-,22-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1278.87 g/mol, XLogP of -15.78, 34 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonatooxyoxan-2-yl]methoxy]-3-phosphonatooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 165415488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).