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

C20H22ClN4O7P — CID 70917652

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

(2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol (PubChem CID 70917652) has the molecular formula C20H22ClN4O7P and a molecular weight of 496.84 g/mol. Its IUPAC name is (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol
• PubChem CID: 70917652
• Molecular Formula: C20H22ClN4O7P
• Molecular Weight: 496.84 g/mol
• Exact Mass: 496.09
• IUPAC Name: (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@H](O)C(OP2(=O)OCC[C@H](c3cccc(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C20H22ClN4O7P/c1-20(27)15(26)18(30-19(20)25-7-5-13-16(22)23-10-24-17(13)25)32-33(28)29-8-6-14(31-33)11-3-2-4-12(21)9-11/h2-5,7,9-10,14-15,18-19,26-27H,6,8H2,1H3,(H2,22,23,24)/t14-,15-,18?,19-,20-,33?/m1/s1
• InChIKey: CDGFTNWAEXJRGB-WTJGKPPRSA-N
• XLogP: 2.94
• TPSA: 151.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.84
LogP ≤ 5	2.94
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,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol (CID 70917652) is (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)C(OP2(=O)OCC[C@H](c3cccc(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21.

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

The InChIKey is CDGFTNWAEXJRGB-WTJGKPPRSA-N. The full InChI is InChI=1S/C20H22ClN4O7P/c1-20(27)15(26)18(30-19(20)25-7-5-13-16(22)23-10-24-17(13)25)32-33(28)29-8-6-14(31-33)11-3-2-4-12(21)9-11/h2-5,7,9-10,14-15,18-19,26-27H,6,8H2,1H3,(H2,22,23,24)/t14-,15-,18?,19-,20-,33?/m1/s1.

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

(2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol has a molecular weight of 496.84 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 70917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).