[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C23H24ClN5O8 — CID 171471699

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 171471699) has the molecular formula C23H24ClN5O8 and a molecular weight of 533.93 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 171471699
• Molecular Formula: C23H24ClN5O8
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.13
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2ncc3c(NOCc4ccccc4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H24ClN5O8/c1-12(30)33-11-17-18(35-13(2)31)19(36-14(3)32)22(37-17)29-21-16(9-25-29)20(26-23(24)27-21)28-34-10-15-7-5-4-6-8-15/h4-9,17-19,22H,10-11H2,1-3H3,(H,26,27,28)/t17-,18-,19-,22-/m1/s1
• InChIKey: UGLKZRUHNKUFOH-JPAWQOSXSA-N
• XLogP: 2.35
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 171471699) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc3c(NOCc4ccccc4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is UGLKZRUHNKUFOH-JPAWQOSXSA-N. The full InChI is InChI=1S/C23H24ClN5O8/c1-12(30)33-11-17-18(35-13(2)31)19(36-14(3)32)22(37-17)29-21-16(9-25-29)20(26-23(24)27-21)28-34-10-15-7-5-4-6-8-15/h4-9,17-19,22H,10-11H2,1-3H3,(H,26,27,28)/t17-,18-,19-,22-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 533.93 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 171471699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).