(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid

C15H24N5O10P — CID 132579204

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid (PubChem CID 132579204) has the molecular formula C15H24N5O10P and a molecular weight of 465.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid
• PubChem CID: 132579204
• Molecular Formula: C15H24N5O10P
• Molecular Weight: 465.36 g/mol
• Exact Mass: 465.13
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)N[C@H](NC(=O)[C@H](C)N)C(=O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H24N5O10P/c1-6-4-20(15(26)18-12(6)22)10-3-8(21)9(30-10)5-29-31(27,28)19-11(14(24)25)17-13(23)7(2)16/h4,7-11,21H,3,5,16H2,1-2H3,(H,17,23)(H,24,25)(H,18,22,26)(H2,19,27,28)/t7-,8-,9+,10+,11-/m0/s1
• InChIKey: QRROXYIXCCBNCQ-DAWVFNFOSA-N
• XLogP: -2.93
• TPSA: 235.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.36
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid?

The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid (CID 132579204) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)N[C@H](NC(=O)[C@H](C)N)C(=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid?

The InChIKey is QRROXYIXCCBNCQ-DAWVFNFOSA-N. The full InChI is InChI=1S/C15H24N5O10P/c1-6-4-20(15(26)18-12(6)22)10-3-8(21)9(30-10)5-29-31(27,28)19-11(14(24)25)17-13(23)7(2)16/h4,7-11,21H,3,5,16H2,1-2H3,(H,17,23)(H,24,25)(H,18,22,26)(H2,19,27,28)/t7-,8-,9+,10+,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid?

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid has a molecular weight of 465.36 g/mol, XLogP of -2.93, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetic acid is sourced from PubChem (CID 132579204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).