propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate

C20H33N8O7P — CID 52945320

About propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate

propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate (PubChem CID 52945320) has the molecular formula C20H33N8O7P and a molecular weight of 528.51 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate
• PubChem CID: 52945320
• Molecular Formula: C20H33N8O7P
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.22
• IUPAC Name: propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate
• SMILES: CC(C)OC(=O)[C@@H](CO[P@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1)NC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C20H33N8O7P/c1-10(2)14(21)18(29)25-13(19(30)35-11(3)4)7-34-36(31)9-32-12(6-33-36)5-28-8-24-15-16(22)26-20(23)27-17(15)28/h8,10-14H,5-7,9,21H2,1-4H3,(H,25,29)(H4,22,23,26,27)/t12-,13+,14-,36-/m0/s1
• InChIKey: DUNXKVFMHGQXKD-NGWTYAELSA-N
• XLogP: -0.01
• TPSA: 221.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate (CID 52945320) is propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate is CC(C)OC(=O)[C@@H](CO[P@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1)NC(=O)[C@@H](N)C(C)C.

What is the InChIKey of propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate?

The InChIKey is DUNXKVFMHGQXKD-NGWTYAELSA-N. The full InChI is InChI=1S/C20H33N8O7P/c1-10(2)14(21)18(29)25-13(19(30)35-11(3)4)7-34-36(31)9-32-12(6-33-36)5-28-8-24-15-16(22)26-20(23)27-17(15)28/h8,10-14H,5-7,9,21H2,1-4H3,(H,25,29)(H4,22,23,26,27)/t12-,13+,14-,36-/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate?

propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate has a molecular weight of 528.51 g/mol, XLogP of -0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate is sourced from PubChem (CID 52945320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).