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

C19H22N5O7P — CID 71013118

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

(2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol (PubChem CID 71013118) has the molecular formula C19H22N5O7P and a molecular weight of 463.39 g/mol. Its IUPAC name is (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
• PubChem CID: 71013118
• Molecular Formula: C19H22N5O7P
• Molecular Weight: 463.39 g/mol
• Exact Mass: 463.13
• IUPAC Name: (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@H](O)C(O[P@]2(=O)OCC[C@H](c3cccnc3)O2)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C19H22N5O7P/c1-19(26)14(25)17(29-18(19)24-7-4-12-15(20)22-10-23-16(12)24)31-32(27)28-8-5-13(30-32)11-3-2-6-21-9-11/h2-4,6-7,9-10,13-14,17-18,25-26H,5,8H2,1H3,(H2,20,22,23)/t13-,14-,17?,18-,19-,32-/m1/s1
• InChIKey: KZAZYXFPPWOUDS-PGQZQTMQSA-N
• XLogP: 1.68
• TPSA: 164.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol (CID 71013118) is (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol.

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

The canonical SMILES for (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol is C[C@@]1(O)[C@H](O)C(O[P@]2(=O)OCC[C@H](c3cccnc3)O2)O[C@H]1n1ccc2c(N)ncnc21.

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

The InChIKey is KZAZYXFPPWOUDS-PGQZQTMQSA-N. The full InChI is InChI=1S/C19H22N5O7P/c1-19(26)14(25)17(29-18(19)24-7-4-12-15(20)22-10-23-16(12)24)31-32(27)28-8-5-13(30-32)11-3-2-6-21-9-11/h2-4,6-7,9-10,13-14,17-18,25-26H,5,8H2,1H3,(H2,20,22,23)/t13-,14-,17?,18-,19-,32-/m1/s1.

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

(2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol has a molecular weight of 463.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol is sourced from PubChem (CID 71013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).