[1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid

C17H27N4O6P — CID 149147704

About [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid

[1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 149147704) has the molecular formula C17H27N4O6P and a molecular weight of 414.40 g/mol. Its IUPAC name is [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid
• PubChem CID: 149147704
• Molecular Formula: C17H27N4O6P
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.17
• IUPAC Name: [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid
• SMILES: CC(C)P(=O)(O)OC(C)(C)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H27N4O6P/c1-9(2)28(24,25)27-17(3,4)7-11-12(22)13(23)16(26-11)21-6-5-10-14(18)19-8-20-15(10)21/h5-6,8-9,11-13,16,22-23H,7H2,1-4H3,(H,24,25)(H2,18,19,20)/t11?,12-,13-,16-/m1/s1
• InChIKey: RLENYLSFQQJTEL-QBNVAWLISA-N
• XLogP: 1.41
• TPSA: 152.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.40
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid?

The IUPAC name of [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid (CID 149147704) is [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid.

What is the SMILES notation for [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid?

The canonical SMILES for [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid is CC(C)P(=O)(O)OC(C)(C)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid?

The InChIKey is RLENYLSFQQJTEL-QBNVAWLISA-N. The full InChI is InChI=1S/C17H27N4O6P/c1-9(2)28(24,25)27-17(3,4)7-11-12(22)13(23)16(26-11)21-6-5-10-14(18)19-8-20-15(10)21/h5-6,8-9,11-13,16,22-23H,7H2,1-4H3,(H,24,25)(H2,18,19,20)/t11?,12-,13-,16-/m1/s1.

What are the key properties of [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid?

[1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 414.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 149147704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).