4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate

C28H45N4O15P3S4 — CID 159995890

About 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate

4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate (PubChem CID 159995890) has the molecular formula C28H45N4O15P3S4 and a molecular weight of 898.87 g/mol. Its IUPAC name is 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate.

Molecular Properties

• Compound Name: 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate
• PubChem CID: 159995890
• Molecular Formula: C28H45N4O15P3S4
• Molecular Weight: 898.87 g/mol
• Exact Mass: 898.10
• IUPAC Name: 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate
• SMILES: CCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C28H45N4O15P3S4/c1-5-28(2,3)53-52-18-41-12-8-9-13-42-24(33)11-7-6-10-20-15-32(27-25(20)26(29)30-17-31-27)23-14-21(43-19-54(4)51)22(45-23)16-44-49(37,38)47-50(39,40)46-48(34,35)36/h15,17,21-23H,5,7-9,11-14,16,18-19H2,1-4H3,(H,37,38)(H,39,40)(H2,29,30,31)(H2,34,35,36)/t21-,22+,23+,54?/m0/s1
• InChIKey: TVOGVSYCCAMJSA-QFMPCFHZSA-N
• XLogP: 4.70
• TPSA: 270.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.87
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate?

The IUPAC name of 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate (CID 159995890) is 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate.

What is the SMILES notation for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate?

The canonical SMILES for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate is CCC(C)(C)SSCOCCCCOC(=O)CCC#Cc1cn([C@H]2C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate?

The InChIKey is TVOGVSYCCAMJSA-QFMPCFHZSA-N. The full InChI is InChI=1S/C28H45N4O15P3S4/c1-5-28(2,3)53-52-18-41-12-8-9-13-42-24(33)11-7-6-10-20-15-32(27-25(20)26(29)30-17-31-27)23-14-21(43-19-54(4)51)22(45-23)16-44-49(37,38)47-50(39,40)46-48(34,35)36/h15,17,21-23H,5,7-9,11-14,16,18-19H2,1-4H3,(H,37,38)(H,39,40)(H2,29,30,31)(H2,34,35,36)/t21-,22+,23+,54?/m0/s1.

What are the key properties of 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate?

4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate has a molecular weight of 898.87 g/mol, XLogP of 4.70, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoate is sourced from PubChem (CID 159995890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).