S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C26H35FN5O8PS — CID 88884541

About S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 88884541) has the molecular formula C26H35FN5O8PS and a molecular weight of 627.63 g/mol. Its IUPAC name is S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 88884541
• Molecular Formula: C26H35FN5O8PS
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.19
• IUPAC Name: S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-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@@H](n2cc(F)c3c(N)ncnc32)C(C)(O)C1O
• InChI: InChI=1S/C26H35FN5O8PS/c1-25(2,14-33)24(35)42-10-9-38-41(37,31-11-16-7-5-4-6-8-16)39-13-18-20(34)26(3,36)23(40-18)32-12-17(27)19-21(28)29-15-30-22(19)32/h4-8,12,15,18,20,23,33-34,36H,9-11,13-14H2,1-3H3,(H,31,37)(H2,28,29,30)/t18-,20?,23-,26?,41?/m1/s1
• InChIKey: NFEZVFVFAHMRCQ-NZBARKLCSA-N
• XLogP: 2.37
• TPSA: 191.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 88884541) is S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-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@@H](n2cc(F)c3c(N)ncnc32)C(C)(O)C1O.

What is the InChIKey of S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is NFEZVFVFAHMRCQ-NZBARKLCSA-N. The full InChI is InChI=1S/C26H35FN5O8PS/c1-25(2,14-33)24(35)42-10-9-38-41(37,31-11-16-7-5-4-6-8-16)39-13-18-20(34)26(3,36)23(40-18)32-12-17(27)19-21(28)29-15-30-22(19)32/h4-8,12,15,18,20,23,33-34,36H,9-11,13-14H2,1-3H3,(H,31,37)(H2,28,29,30)/t18-,20?,23-,26?,41?/m1/s1.

What are the key properties of S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 627.63 g/mol, XLogP of 2.37, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 88884541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).