[(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium

C24H30N6O7PS+ — CID 144828841

About [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium

[(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium (PubChem CID 144828841) has the molecular formula C24H30N6O7PS+ and a molecular weight of 577.58 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium
• PubChem CID: 144828841
• Molecular Formula: C24H30N6O7PS+
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.16
• IUPAC Name: [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium
• SMILES: [H]/[O+]=C(\OC(C)C)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(C#C)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H29N6O7PS/c1-5-24(33)19(31)17(36-23(24)30-13-28-18-20(25)26-12-27-21(18)30)11-34-38(39,37-16-9-7-6-8-10-16)29-15(4)22(32)35-14(2)3/h1,6-10,12-15,17,19,23,31,33H,11H2,2-4H3,(H,29,39)(H2,25,26,27)/p+1/t15-,17+,19+,23+,24+,38?/m0/s1
• InChIKey: HOSKJXDYYJKTRD-ZAZWKDECSA-O
• XLogP: 1.26
• TPSA: 180.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium?

The IUPAC name of [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium (CID 144828841) is [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium.

What is the SMILES notation for [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium?

The canonical SMILES for [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium is [H]/[O+]=C(\OC(C)C)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](O)(C#C)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium?

The InChIKey is HOSKJXDYYJKTRD-ZAZWKDECSA-O. The full InChI is InChI=1S/C24H29N6O7PS/c1-5-24(33)19(31)17(36-23(24)30-13-28-18-20(25)26-12-27-21(18)30)11-34-38(39,37-16-9-7-6-8-10-16)29-15(4)22(32)35-14(2)3/h1,6-10,12-15,17,19,23,31,33H,11H2,2-4H3,(H,29,39)(H2,25,26,27)/p+1/t15-,17+,19+,23+,24+,38?/m0/s1.

What are the key properties of [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium?

[(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium has a molecular weight of 577.58 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-1-propan-2-yloxypropylidene]oxidanium is sourced from PubChem (CID 144828841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).