[1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid

C22H28N5O9PS — CID 153081079

About [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid (PubChem CID 153081079) has the molecular formula C22H28N5O9PS and a molecular weight of 569.53 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 153081079
• Molecular Formula: C22H28N5O9PS
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid
• SMILES: Cc1nc(NC2CCc3ccccc32)c2cnn([C@@H]3O[C@H](CS(=O)(=O)C(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H28N5O9PS/c1-11-24-20(26-15-7-6-12-4-2-3-5-13(12)15)14-8-23-27(21(14)25-11)22-19(30)18(29)16(36-22)10-38(34,35)17(9-28)37(31,32)33/h2-5,8,15-19,22,28-30H,6-7,9-10H2,1H3,(H,24,25,26)(H2,31,32,33)/t15?,16-,17?,18-,19-,22-/m1/s1
• InChIKey: VNGYCTQWPBPZEV-VSBAVMTKSA-N
• XLogP: -0.24
• TPSA: 217.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?

The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid (CID 153081079) is [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?

The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid is Cc1nc(NC2CCc3ccccc32)c2cnn([C@@H]3O[C@H](CS(=O)(=O)C(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?

The InChIKey is VNGYCTQWPBPZEV-VSBAVMTKSA-N. The full InChI is InChI=1S/C22H28N5O9PS/c1-11-24-20(26-15-7-6-12-4-2-3-5-13(12)15)14-8-23-27(21(14)25-11)22-19(30)18(29)16(36-22)10-38(34,35)17(9-28)37(31,32)33/h2-5,8,15-19,22,28-30H,6-7,9-10H2,1H3,(H,24,25,26)(H2,31,32,33)/t15?,16-,17?,18-,19-,22-/m1/s1.

What are the key properties of [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid has a molecular weight of 569.53 g/mol, XLogP of -0.24, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S,4R,5R)-5-[4-(2,3-dihydro-1H-inden-1-ylamino)-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 153081079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).