propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C21H29ClN3O7P — CID 159601962

About propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 159601962) has the molecular formula C21H29ClN3O7P and a molecular weight of 501.90 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• PubChem CID: 159601962
• Molecular Formula: C21H29ClN3O7P
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.14
• IUPAC Name: propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• SMILES: Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCC[C@H](C)C(=O)OC(C)C)O[C@H]2[C@@]1(C)Cl
• InChI: InChI=1S/C21H29ClN3O7P/c1-12(2)30-19(26)13(3)7-9-28-33(27)29-10-16-17(32-33)21(5,22)20(31-16)25-8-6-15-14(4)23-11-24-18(15)25/h6,8,11-13,16-17,20H,7,9-10H2,1-5H3/t13-,16+,17+,20+,21+,33+/m0/s1
• InChIKey: SOZLPDRJOKZPOL-UAFNQQLWSA-N
• XLogP: 4.15
• TPSA: 111.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The IUPAC name of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 159601962) is propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The canonical SMILES for propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCC[C@H](C)C(=O)OC(C)C)O[C@H]2[C@@]1(C)Cl.

What is the InChIKey of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The InChIKey is SOZLPDRJOKZPOL-UAFNQQLWSA-N. The full InChI is InChI=1S/C21H29ClN3O7P/c1-12(2)30-19(26)13(3)7-9-28-33(27)29-10-16-17(32-33)21(5,22)20(31-16)25-8-6-15-14(4)23-11-24-18(15)25/h6,8,11-13,16-17,20H,7,9-10H2,1-5H3/t13-,16+,17+,20+,21+,33+/m0/s1.

What are the key properties of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 501.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 159601962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).