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

C21H23F2N4O7P — CID 163469154

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

(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 163469154) has the molecular formula C21H23F2N4O7P and a molecular weight of 512.41 g/mol. Its IUPAC name is (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
• PubChem CID: 163469154
• Molecular Formula: C21H23F2N4O7P
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.13
• IUPAC Name: (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@H](O)C(CO[P@]2(=O)OCC[C@H](c3cccc(F)c3F)O2)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C21H23F2N4O7P/c1-21(29)17(28)15(33-20(21)27-7-5-12-18(24)25-10-26-19(12)27)9-32-35(30)31-8-6-14(34-35)11-3-2-4-13(22)16(11)23/h2-5,7,10,14-15,17,20,28-29H,6,8-9H2,1H3,(H2,24,25,26)/t14-,15?,17-,20-,21-,35+/m1/s1
• InChIKey: BVCZOOYTUCMIHC-ZHQWVRAHSA-N
• XLogP: 2.60
• 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	512.41
LogP ≤ 5	2.60
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)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (CID 163469154) is (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)C(CO[P@]2(=O)OCC[C@H](c3cccc(F)c3F)O2)O[C@H]1n1ccc2c(N)ncnc21.

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

The InChIKey is BVCZOOYTUCMIHC-ZHQWVRAHSA-N. The full InChI is InChI=1S/C21H23F2N4O7P/c1-21(29)17(28)15(33-20(21)27-7-5-12-18(24)25-10-26-19(12)27)9-32-35(30)31-8-6-14(34-35)11-3-2-4-13(22)16(11)23/h2-5,7,10,14-15,17,20,28-29H,6,8-9H2,1H3,(H2,24,25,26)/t14-,15?,17-,20-,21-,35+/m1/s1.

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

(2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 512.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2S,4R)-4-(2,3-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 163469154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).