[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C42H44N6O17 — CID 10629573

About [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 10629573) has the molecular formula C42H44N6O17 and a molecular weight of 904.84 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• PubChem CID: 10629573
• Molecular Formula: C42H44N6O17
• Molecular Weight: 904.84 g/mol
• Exact Mass: 904.28
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)c2nc(OC(=O)N(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C42H44N6O17/c1-21(49)47(40-36(62-27(7)55)34(60-25(5)53)31(64-40)19-58-23(3)51)41-44-37-32(38(45-41)65-42(56)48(28-14-10-8-11-15-28)29-16-12-9-13-17-29)43-20-46(37)39-35(61-26(6)54)33(59-24(4)52)30(63-39)18-57-22(2)50/h8-17,20,30-31,33-36,39-40H,18-19H2,1-7H3/t30-,31-,33+,34+,35-,36-,39-,40-/m1/s1
• InChIKey: YAAYYOPGJYIIFH-DDAOZALOSA-N
• XLogP: 2.99
• TPSA: 269.71 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.84
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 10629573) is [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)c2nc(OC(=O)N(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

The InChIKey is YAAYYOPGJYIIFH-DDAOZALOSA-N. The full InChI is InChI=1S/C42H44N6O17/c1-21(49)47(40-36(62-27(7)55)34(60-25(5)53)31(64-40)19-58-23(3)51)41-44-37-32(38(45-41)65-42(56)48(28-14-10-8-11-15-28)29-16-12-9-13-17-29)43-20-46(37)39-35(61-26(6)54)33(59-24(4)52)30(63-39)18-57-22(2)50/h8-17,20,30-31,33-36,39-40H,18-19H2,1-7H3/t30-,31-,33+,34+,35-,36-,39-,40-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 904.84 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10629573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).