propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30N3O8PS2 — CID 174159462

About propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174159462) has the molecular formula C22H30N3O8PS2 and a molecular weight of 559.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174159462
• Molecular Formula: C22H30N3O8PS2
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.12
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H30N3O8PS2/c1-13(2)31-19(27)14(3)24-34(29,33-15-8-6-5-7-9-15)30-12-16-18(26)22(4,28)20(32-16)25-11-10-17(35)23-21(25)36/h5-11,13-14,16,18,20,26,28H,12H2,1-4H3,(H,24,29)(H,23,35,36)/t14-,16+,18-,20+,22?,34?/m0/s1
• InChIKey: KNQUTCTUIKLLSQ-VEYBKXECSA-N
• XLogP: 3.42
• TPSA: 144.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174159462) is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KNQUTCTUIKLLSQ-VEYBKXECSA-N. The full InChI is InChI=1S/C22H30N3O8PS2/c1-13(2)31-19(27)14(3)24-34(29,33-15-8-6-5-7-9-15)30-12-16-18(26)22(4,28)20(32-16)25-11-10-17(35)23-21(25)36/h5-11,13-14,16,18,20,26,28H,12H2,1-4H3,(H,24,29)(H,23,35,36)/t14-,16+,18-,20+,22?,34?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.60 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174159462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).