propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C19H29N6O7P — CID 146671251

About propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 146671251) has the molecular formula C19H29N6O7P and a molecular weight of 484.45 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• PubChem CID: 146671251
• Molecular Formula: C19H29N6O7P
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.18
• IUPAC Name: propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• SMILES: CC(C)OC(=O)[C@@H](C)CCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(N)[C@@H]2O1
• InChI: InChI=1S/C19H29N6O7P/c1-10(2)30-17(26)11(3)5-6-28-33(27)29-7-12-14(32-33)19(4,21)18(31-12)25-9-24-13-15(20)22-8-23-16(13)25/h8-12,14,18H,5-7,21H2,1-4H3,(H2,20,22,23)/t11-,12+,14+,18+,19+,33+/m0/s1
• InChIKey: NTAQSIATRNVNEN-SNVIWNFUSA-N
• XLogP: 1.54
• TPSA: 175.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 146671251) is propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is CC(C)OC(=O)[C@@H](C)CCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@](C)(N)[C@@H]2O1.

What is the InChIKey of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The InChIKey is NTAQSIATRNVNEN-SNVIWNFUSA-N. The full InChI is InChI=1S/C19H29N6O7P/c1-10(2)30-17(26)11(3)5-6-28-33(27)29-7-12-14(32-33)19(4,21)18(31-12)25-9-24-13-15(20)22-8-23-16(13)25/h8-12,14,18H,5-7,21H2,1-4H3,(H2,20,22,23)/t11-,12+,14+,18+,19+,33+/m0/s1.

What are the key properties of propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-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,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 484.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 146671251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).