sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate

C21H22INNaO8P — CID 162311509

About sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate

sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate (PubChem CID 162311509) has the molecular formula C21H22INNaO8P and a molecular weight of 597.27 g/mol. Its IUPAC name is sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
• PubChem CID: 162311509
• Molecular Formula: C21H22INNaO8P
• Molecular Weight: 597.27 g/mol
• Exact Mass: 597.00
• IUPAC Name: sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
• SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](OCOP(=O)([O-])O)C(C)(C)O2.[Na+]
• InChI: InChI=1S/C21H23INO8P.Na/c1-12(24)13-7-8-17-16(10-13)18(23-20(25)14-5-4-6-15(22)9-14)19(21(2,3)31-17)29-11-30-32(26,27)28;/h4-10,18-19H,11H2,1-3H3,(H,23,25)(H2,26,27,28);/q;+1/p-1/t18-,19+;/m0./s1
• InChIKey: ASACYNLWEOEIFQ-GRTNUQQKSA-M
• XLogP: -0.04
• TPSA: 134.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.27
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?

The IUPAC name of sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate (CID 162311509) is sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate.

What is the SMILES notation for sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?

The canonical SMILES for sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](OCOP(=O)([O-])O)C(C)(C)O2.[Na+].

What is the InChIKey of sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?

The InChIKey is ASACYNLWEOEIFQ-GRTNUQQKSA-M. The full InChI is InChI=1S/C21H23INO8P.Na/c1-12(24)13-7-8-17-16(10-13)18(23-20(25)14-5-4-6-15(22)9-14)19(21(2,3)31-17)29-11-30-32(26,27)28;/h4-10,18-19H,11H2,1-3H3,(H,23,25)(H2,26,27,28);/q;+1/p-1/t18-,19+;/m0./s1.

What are the key properties of sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate?

sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate has a molecular weight of 597.27 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate is sourced from PubChem (CID 162311509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).