(3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one

C24H31N4O7P — CID 90348023

About (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one

(3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one (PubChem CID 90348023) has the molecular formula C24H31N4O7P and a molecular weight of 518.51 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one
• PubChem CID: 90348023
• Molecular Formula: C24H31N4O7P
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.19
• IUPAC Name: (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one
• SMILES: CC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)[C@H]1O[C@@H](n2ccc3c(N)ccnc32)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C24H31N4O7P/c1-14(15(2)29)27-36(32,35-17-8-6-5-7-9-17)34-16(3)20-21(30)24(4,31)23(33-20)28-13-11-18-19(25)10-12-26-22(18)28/h5-14,16,20-21,23,30-31H,1-4H3,(H2,25,26)(H,27,32)/t14-,16?,20+,21+,23+,24+,36?/m0/s1
• InChIKey: CBPAEZCGAPSBIG-OUFRROOXSA-N
• XLogP: 2.79
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one?

The IUPAC name of (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one (CID 90348023) is (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one.

What is the SMILES notation for (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one?

The canonical SMILES for (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one is CC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)[C@H]1O[C@@H](n2ccc3c(N)ccnc32)[C@](C)(O)[C@@H]1O.

What is the InChIKey of (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one?

The InChIKey is CBPAEZCGAPSBIG-OUFRROOXSA-N. The full InChI is InChI=1S/C24H31N4O7P/c1-14(15(2)29)27-36(32,35-17-8-6-5-7-9-17)34-16(3)20-21(30)24(4,31)23(33-20)28-13-11-18-19(25)10-12-26-22(18)28/h5-14,16,20-21,23,30-31H,1-4H3,(H2,25,26)(H,27,32)/t14-,16?,20+,21+,23+,24+,36?/m0/s1.

What are the key properties of (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one?

(3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one has a molecular weight of 518.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butan-2-one is sourced from PubChem (CID 90348023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).