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

C19H29N2O10P — CID 159920920

About propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate

propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate (PubChem CID 159920920) has the molecular formula C19H29N2O10P and a molecular weight of 476.42 g/mol. Its IUPAC name is propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
• PubChem CID: 159920920
• Molecular Formula: C19H29N2O10P
• Molecular Weight: 476.42 g/mol
• Exact Mass: 476.16
• IUPAC Name: propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
• SMILES: CO[C@H](CO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1)CC(=O)OC(C)C
• InChI: InChI=1S/C19H29N2O10P/c1-11(2)29-16(24)8-13(26-4)9-27-32(25)28-10-14-17(31-32)19(3,20)18(30-14)21-6-5-12(22)7-15(21)23/h5-6,11,13-14,17-18H,7-10,20H2,1-4H3/t13-,14+,17+,18+,19+,32-/m0/s1
• InChIKey: MPJPIWPDMXNYFA-YYDXBKIQSA-N
• XLogP: 0.64
• TPSA: 152.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.42
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate?

The IUPAC name of propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate (CID 159920920) is propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate.

What is the SMILES notation for propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate?

The canonical SMILES for propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate is CO[C@H](CO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1)CC(=O)OC(C)C.

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

The InChIKey is MPJPIWPDMXNYFA-YYDXBKIQSA-N. The full InChI is InChI=1S/C19H29N2O10P/c1-11(2)29-16(24)8-13(26-4)9-27-32(25)28-10-14-17(31-32)19(3,20)18(30-14)21-6-5-12(22)7-15(21)23/h5-6,11,13-14,17-18H,7-10,20H2,1-4H3/t13-,14+,17+,18+,19+,32-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate?

propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate has a molecular weight of 476.42 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate is sourced from PubChem (CID 159920920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).