ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C28H32N5O8P — CID 89113465

About ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 89113465) has the molecular formula C28H32N5O8P and a molecular weight of 597.57 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 89113465
• Molecular Formula: C28H32N5O8P
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.20
• IUPAC Name: ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1N=O)Oc1ccccc1
• InChI: InChI=1S/C28H32N5O8P/c1-2-38-25(34)21(17-19-9-5-3-6-10-19)32-42(37,41-20-11-7-4-8-12-20)39-18-22-24(31-36)28(14-15-28)26(40-22)33-16-13-23(29)30-27(33)35/h3-13,16,21-22,24,26H,2,14-15,17-18H2,1H3,(H,32,37)(H2,29,30,35)/t21-,22+,24+,26+,42?/m0/s1
• InChIKey: BHMPCHGSPWQTPA-RKRQKPQISA-N
• XLogP: 3.61
• TPSA: 173.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 89113465) is ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C2(CC2)[C@@H]1N=O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is BHMPCHGSPWQTPA-RKRQKPQISA-N. The full InChI is InChI=1S/C28H32N5O8P/c1-2-38-25(34)21(17-19-9-5-3-6-10-19)32-42(37,41-20-11-7-4-8-12-20)39-18-22-24(31-36)28(14-15-28)26(40-22)33-16-13-23(29)30-27(33)35/h3-13,16,21-22,24,26H,2,14-15,17-18H2,1H3,(H,32,37)(H2,29,30,35)/t21-,22+,24+,26+,42?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 597.57 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(4R,6S,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-nitroso-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 89113465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).