4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate

C27H44N5O15P3S4 — CID 129130903

About 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate

4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate (PubChem CID 129130903) has the molecular formula C27H44N5O15P3S4 and a molecular weight of 899.86 g/mol. Its IUPAC name is 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate
• PubChem CID: 129130903
• Molecular Formula: C27H44N5O15P3S4
• Molecular Weight: 899.86 g/mol
• Exact Mass: 899.09
• IUPAC Name: 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate
• SMILES: CCC(C)(C)SSCOCCCCOC(=O)NCC#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/C27H44N5O15P3S4/c1-5-27(2,3)53-52-17-41-11-6-7-12-42-26(33)29-10-8-9-19-14-32(25-23(19)24(28)30-16-31-25)22-13-20(43-18-54(4)51)21(45-22)15-44-49(37,38)47-50(39,40)46-48(34,35)36/h14,16,20-22H,5-7,10-13,15,17-18H2,1-4H3,(H,29,33)(H,37,38)(H,39,40)(H2,28,30,31)(H2,34,35,36)/t20-,21+,22+,54?/m0/s1
• InChIKey: DFEVXTICRVJHTP-RJPMAIDTSA-N
• XLogP: 4.10
• TPSA: 282.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.86
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
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 N-[3-[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]prop-2-ynyl]carbamate?

The IUPAC name of 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate (CID 129130903) is 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate.

What is the SMILES notation for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate?

The canonical SMILES for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate is CCC(C)(C)SSCOCCCCOC(=O)NCC#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 N-[3-[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]prop-2-ynyl]carbamate?

The InChIKey is DFEVXTICRVJHTP-RJPMAIDTSA-N. The full InChI is InChI=1S/C27H44N5O15P3S4/c1-5-27(2,3)53-52-17-41-11-6-7-12-42-26(33)29-10-8-9-19-14-32(25-23(19)24(28)30-16-31-25)22-13-20(43-18-54(4)51)21(45-22)15-44-49(37,38)47-50(39,40)46-48(34,35)36/h14,16,20-22H,5-7,10-13,15,17-18H2,1-4H3,(H,29,33)(H,37,38)(H,39,40)(H2,28,30,31)(H2,34,35,36)/t20-,21+,22+,54?/m0/s1.

What are the key properties of 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate?

4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate has a molecular weight of 899.86 g/mol, XLogP of 4.10, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[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]prop-2-ynyl]carbamate is sourced from PubChem (CID 129130903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).