benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate

C30H34FN6O9P — CID 170119283

About benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate

benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate (PubChem CID 170119283) has the molecular formula C30H34FN6O9P and a molecular weight of 672.61 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate
• PubChem CID: 170119283
• Molecular Formula: C30H34FN6O9P
• Molecular Weight: 672.61 g/mol
• Exact Mass: 672.21
• IUPAC Name: benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ncc3c(N)ncnc32)[C@@](F)(C(=O)OCc2ccccc2)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C30H34FN6O9P/c1-18(2)44-27(39)19(3)36-47(41,46-21-12-8-5-9-13-21)43-16-23-24(38)30(31,29(40)42-15-20-10-6-4-7-11-20)28(45-23)37-26-22(14-35-37)25(32)33-17-34-26/h4-14,17-19,23-24,28,38H,15-16H2,1-3H3,(H,36,41)(H2,32,33,34)/t19-,23+,24+,28+,30+,47?/m0/s1
• InChIKey: KCUJYRKJIRIFKI-VKOONNCMSA-N
• XLogP: 3.25
• TPSA: 199.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate?

The IUPAC name of benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate (CID 170119283) is benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate.

What is the SMILES notation for benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate?

The canonical SMILES for benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ncc3c(N)ncnc32)[C@@](F)(C(=O)OCc2ccccc2)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate?

The InChIKey is KCUJYRKJIRIFKI-VKOONNCMSA-N. The full InChI is InChI=1S/C30H34FN6O9P/c1-18(2)44-27(39)19(3)36-47(41,46-21-12-8-5-9-13-21)43-16-23-24(38)30(31,29(40)42-15-20-10-6-4-7-11-20)28(45-23)37-26-22(14-35-37)25(32)33-17-34-26/h4-14,17-19,23-24,28,38H,15-16H2,1-3H3,(H,36,41)(H2,32,33,34)/t19-,23+,24+,28+,30+,47?/m0/s1.

What are the key properties of benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate?

benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate has a molecular weight of 672.61 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate is sourced from PubChem (CID 170119283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).