[[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

C28H50N9O17P3S — CID 50900467

About [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

[[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 50900467) has the molecular formula C28H50N9O17P3S and a molecular weight of 909.74 g/mol. Its IUPAC name is [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 50900467
• Molecular Formula: C28H50N9O17P3S
• Molecular Weight: 909.74 g/mol
• Exact Mass: 909.23
• IUPAC Name: [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCCN
• InChI: InChI=1S/C28H50N9O17P3S/c1-28(2,23(41)26(42)33-9-6-18(38)32-10-11-58-13-19(39)31-8-5-3-4-7-29)14-51-57(48,49)54-56(46,47)50-12-17-21(40)22(53-55(43,44)45)27(52-17)37-16-36-20-24(30)34-15-35-25(20)37/h15-17,21-23,27,40-41H,3-14,29H2,1-2H3,(H,31,39)(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1
• InChIKey: OFIZKQKRRDZPMH-SVHODSNWSA-N
• XLogP: -1.62
• TPSA: 401.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.74
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (CID 50900467) is [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCCN.

What is the InChIKey of [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is OFIZKQKRRDZPMH-SVHODSNWSA-N. The full InChI is InChI=1S/C28H50N9O17P3S/c1-28(2,23(41)26(42)33-9-6-18(38)32-10-11-58-13-19(39)31-8-5-3-4-7-29)14-51-57(48,49)54-56(46,47)50-12-17-21(40)22(53-55(43,44)45)27(52-17)37-16-36-20-24(30)34-15-35-25(20)37/h15-17,21-23,27,40-41H,3-14,29H2,1-2H3,(H,31,39)(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1.

What are the key properties of [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?

[[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 909.74 g/mol, XLogP of -1.62, 26 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-4-[[3-[2-[2-(5-aminopentylamino)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 50900467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).