(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

C33H33N7O8 — CID 123976458

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 123976458) has the molecular formula C33H33N7O8 and a molecular weight of 655.67 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
• PubChem CID: 123976458
• Molecular Formula: C33H33N7O8
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.24
• IUPAC Name: (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
• SMILES: COc1c(N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H]5O)c4n3)C2)c(=O)c1=O
• InChI: InChI=1S/C33H33N7O8/c1-47-27-21(23(41)24(27)42)36-19-12-13-39(15-19)33-37-29(34-14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18)22-30(38-33)40(16-35-22)31-26(44)25(43)28(48-31)32(45)46/h2-11,16,19-20,25-26,28,31,36,43-44H,12-15H2,1H3,(H,45,46)(H,34,37,38)/t19-,25+,26-,28+,31-/m1/s1
• InChIKey: ORXYTFLQBWTYIQ-IASUGENPSA-N
• XLogP: 1.07
• TPSA: 201.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (CID 123976458) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is COc1c(N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H]5O)c4n3)C2)c(=O)c1=O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?

The InChIKey is ORXYTFLQBWTYIQ-IASUGENPSA-N. The full InChI is InChI=1S/C33H33N7O8/c1-47-27-21(23(41)24(27)42)36-19-12-13-39(15-19)33-37-29(34-14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18)22-30(38-33)40(16-35-22)31-26(44)25(43)28(48-31)32(45)46/h2-11,16,19-20,25-26,28,31,36,43-44H,12-15H2,1H3,(H,45,46)(H,34,37,38)/t19-,25+,26-,28+,31-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 655.67 g/mol, XLogP of 1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]pyrrolidin-1-yl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 123976458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).