(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

C21H23ClFN4O7P — CID 68542735

About (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 68542735) has the molecular formula C21H23ClFN4O7P and a molecular weight of 528.86 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
• PubChem CID: 68542735
• Molecular Formula: C21H23ClFN4O7P
• Molecular Weight: 528.86 g/mol
• Exact Mass: 528.10
• IUPAC Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(F)cc3Cl)O2)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C21H23ClFN4O7P/c1-21(29)17(28)16(33-20(21)27-6-4-13-18(24)25-10-26-19(13)27)9-32-35(30)31-7-5-15(34-35)12-3-2-11(23)8-14(12)22/h2-4,6,8,10,15-17,20,28-29H,5,7,9H2,1H3,(H2,24,25,26)/t15-,16+,17+,20+,21+,35+/m0/s1
• InChIKey: BZEQZNNQKJUFAE-XYHCMIJRSA-N
• XLogP: 3.12
• TPSA: 151.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (CID 68542735) is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(F)cc3Cl)O2)O[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?

The InChIKey is BZEQZNNQKJUFAE-XYHCMIJRSA-N. The full InChI is InChI=1S/C21H23ClFN4O7P/c1-21(29)17(28)16(33-20(21)27-6-4-13-18(24)25-10-26-19(13)27)9-32-35(30)31-7-5-15(34-35)12-3-2-11(23)8-14(12)22/h2-4,6,8,10,15-17,20,28-29H,5,7,9H2,1H3,(H2,24,25,26)/t15-,16+,17+,20+,21+,35+/m0/s1.

What are the key properties of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 528.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(2-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 68542735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).