[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate

C54H67N6O18P3 — CID 167622397

About [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (PubChem CID 167622397) has the molecular formula C54H67N6O18P3 and a molecular weight of 1181.08 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• PubChem CID: 167622397
• Molecular Formula: C54H67N6O18P3
• Molecular Weight: 1181.08 g/mol
• Exact Mass: 1180.37
• IUPAC Name: [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• SMILES: [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)OCCCCCCOP(=O)(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2
• InChI: InChI=1S/C38H48N4O12P2.C16H19N2O6P/c1-37(2)35(33(41-18-10-12-31(41)43)27-22-25(24-39)14-16-29(27)51-37)53-55(45,46)49-20-8-6-7-9-21-50-56(47,48)54-36-34(42-19-11-13-32(42)44)28-23-26(40-5)15-17-30(28)52-38(36,3)4;1-16(2)15(24-25(20,21)22)14(18-8-4-5-13(18)19)11-9-10(17-3)6-7-12(11)23-16/h14-17,22-23,33-36H,6-13,18-21H2,1-4H3,(H,45,46)(H,47,48);6-7,9,14-15H,4-5,8H2,1-2H3,(H2,20,21,22)/t33-,34-,35+,36+;14-,15+/m11/s1
• InChIKey: MPXDJXCCQCZXSO-JPVRSEKDSA-N
• XLogP: 9.59
• TPSA: 299.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.08
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The IUPAC name of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate (CID 167622397) is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The canonical SMILES for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)OCCCCCCOP(=O)(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.

What is the InChIKey of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The InChIKey is MPXDJXCCQCZXSO-JPVRSEKDSA-N. The full InChI is InChI=1S/C38H48N4O12P2.C16H19N2O6P/c1-37(2)35(33(41-18-10-12-31(41)43)27-22-25(24-39)14-16-29(27)51-37)53-55(45,46)49-20-8-6-7-9-21-50-56(47,48)54-36-34(42-19-11-13-32(42)44)28-23-26(40-5)15-17-30(28)52-38(36,3)4;1-16(2)15(24-25(20,21)22)14(18-8-4-5-13(18)19)11-9-10(17-3)6-7-12(11)23-16/h14-17,22-23,33-36H,6-13,18-21H2,1-4H3,(H,45,46)(H,47,48);6-7,9,14-15H,4-5,8H2,1-2H3,(H2,20,21,22)/t33-,34-,35+,36+;14-,15+/m11/s1.

What are the key properties of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate has a molecular weight of 1181.08 g/mol, XLogP of 9.59, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 167622397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).