[(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate

C27H33N4O10P — CID 144610354

About [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate

[(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate (PubChem CID 144610354) has the molecular formula C27H33N4O10P and a molecular weight of 604.55 g/mol. Its IUPAC name is [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
• PubChem CID: 144610354
• Molecular Formula: C27H33N4O10P
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.19
• IUPAC Name: [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1OC(=O)C1CC1)Oc1ccccc1
• InChI: InChI=1S/C27H33N4O10P/c1-16(2)38-23(33)17(3)30-42(36,41-19-8-6-5-7-9-19)37-14-20-22(40-24(34)18-10-11-18)27(4,15-28)25(39-20)31-13-12-21(32)29-26(31)35/h5-9,12-13,16-18,20,22,25H,10-11,14H2,1-4H3,(H,30,36)(H,29,32,35)/t17-,20?,22+,25+,27+,42?/m0/s1
• InChIKey: XJEZAVYXDHXMQG-PJXIXOPVSA-N
• XLogP: 2.42
• TPSA: 188.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	2.42
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 [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?

The IUPAC name of [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate (CID 144610354) is [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate.

What is the SMILES notation for [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?

The canonical SMILES for [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1OC(=O)C1CC1)Oc1ccccc1.

What is the InChIKey of [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?

The InChIKey is XJEZAVYXDHXMQG-PJXIXOPVSA-N. The full InChI is InChI=1S/C27H33N4O10P/c1-16(2)38-23(33)17(3)30-42(36,41-19-8-6-5-7-9-19)37-14-20-22(40-24(34)18-10-11-18)27(4,15-28)25(39-20)31-13-12-21(32)29-26(31)35/h5-9,12-13,16-18,20,22,25H,10-11,14H2,1-4H3,(H,30,36)(H,29,32,35)/t17-,20?,22+,25+,27+,42?/m0/s1.

What are the key properties of [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate?

[(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate has a molecular weight of 604.55 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] cyclopropanecarboxylate is sourced from PubChem (CID 144610354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).