[(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate

C32H30N6O8 — CID 137065996

About [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate (PubChem CID 137065996) has the molecular formula C32H30N6O8 and a molecular weight of 626.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
• PubChem CID: 137065996
• Molecular Formula: C32H30N6O8
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
• SMILES: CO[C@H]1O[C@H](Cn2nnc3c2NC=N[C@H]3N)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H30N6O8/c1-42-32-26(46-31(41)21-15-9-4-10-16-21)25(45-30(40)20-13-7-3-8-14-20)24(44-29(39)19-11-5-2-6-12-19)22(43-32)17-38-28-23(36-37-38)27(33)34-18-35-28/h2-16,18,22,24-27,32H,17,33H2,1H3,(H,34,35)/t22-,24-,25+,26-,27-,32+/m1/s1
• InChIKey: FLJQVZREYSNEDW-QDXCNQQFSA-N
• XLogP: 2.74
• TPSA: 178.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate (CID 137065996) is [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](Cn2nnc3c2NC=N[C@H]3N)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?

The InChIKey is FLJQVZREYSNEDW-QDXCNQQFSA-N. The full InChI is InChI=1S/C32H30N6O8/c1-42-32-26(46-31(41)21-15-9-4-10-16-21)25(45-30(40)20-13-7-3-8-14-20)24(44-29(39)19-11-5-2-6-12-19)22(43-32)17-38-28-23(36-37-38)27(33)34-18-35-28/h2-16,18,22,24-27,32H,17,33H2,1H3,(H,34,35)/t22-,24-,25+,26-,27-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?

[(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate has a molecular weight of 626.63 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-2-[[(7R)-7-amino-4,7-dihydrotriazolo[4,5-d]pyrimidin-3-yl]methyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 137065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).