S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C27H37N4O8PS — CID 90397399

About S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 90397399) has the molecular formula C27H37N4O8PS and a molecular weight of 608.65 g/mol. Its IUPAC name is S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 90397399
• Molecular Formula: C27H37N4O8PS
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.21
• IUPAC Name: S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@](C)(n2ccc3c(N)ccnc32)C(O)[C@H]1O
• InChI: InChI=1S/C27H37N4O8PS/c1-26(2,17-32)25(35)41-14-13-37-40(36,30-15-18-7-5-4-6-8-18)38-16-21-22(33)23(34)27(3,39-21)31-12-10-19-20(28)9-11-29-24(19)31/h4-12,21-23,32-34H,13-17H2,1-3H3,(H2,28,29)(H,30,36)/t21-,22+,23?,27+,40?/m1/s1
• InChIKey: LZMLXBTURPOSND-DIRSYUBPSA-N
• XLogP: 2.62
• TPSA: 178.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 90397399) is S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@](C)(n2ccc3c(N)ccnc32)C(O)[C@H]1O.

What is the InChIKey of S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is LZMLXBTURPOSND-DIRSYUBPSA-N. The full InChI is InChI=1S/C27H37N4O8PS/c1-26(2,17-32)25(35)41-14-13-37-40(36,30-15-18-7-5-4-6-8-18)38-16-21-22(33)23(34)27(3,39-21)31-12-10-19-20(28)9-11-29-24(19)31/h4-12,21-23,32-34H,13-17H2,1-3H3,(H2,28,29)(H,30,36)/t21-,22+,23?,27+,40?/m1/s1.

What are the key properties of S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 608.65 g/mol, XLogP of 2.62, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,5S)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 90397399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).