[4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate

C34H35N7O15P2S — CID 156573392

About [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate

[4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate (PubChem CID 156573392) has the molecular formula C34H35N7O15P2S and a molecular weight of 875.70 g/mol. Its IUPAC name is [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
• PubChem CID: 156573392
• Molecular Formula: C34H35N7O15P2S
• Molecular Weight: 875.70 g/mol
• Exact Mass: 875.14
• IUPAC Name: [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
• SMILES: CO[C@@H]1[C@@H]2O[P@](=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)OC[C@@H]3C[C@@H](OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@H](n1ccc(=O)[nH]c1=O)O3
• InChI: InChI=1S/C34H35N7O15P2S/c1-49-28-27-24(54-32(28)41-17-38-26-29(35)36-16-37-30(26)41)14-50-57(46,47)55-23-12-22(52-31(23)40-11-10-25(43)39-34(40)45)13-51-58(48,56-27)59-15-18-2-8-21(9-3-18)53-33(44)19-4-6-20(42)7-5-19/h2-11,16-17,22-24,27-28,31-32,42H,12-15H2,1H3,(H,46,47)(H2,35,36,37)(H,39,43,45)/t22-,23+,24+,27+,28+,31+,32+,58+/m0/s1
• InChIKey: SZKNULHIWGLTHH-IDFRNSGASA-N
• XLogP: 3.04
• TPSA: 289.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The IUPAC name of [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate (CID 156573392) is [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate.

What is the SMILES notation for [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The canonical SMILES for [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate is CO[C@@H]1[C@@H]2O[P@](=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)OC[C@@H]3C[C@@H](OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@H](n1ccc(=O)[nH]c1=O)O3.

What is the InChIKey of [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The InChIKey is SZKNULHIWGLTHH-IDFRNSGASA-N. The full InChI is InChI=1S/C34H35N7O15P2S/c1-49-28-27-24(54-32(28)41-17-38-26-29(35)36-16-37-30(26)41)14-50-57(46,47)55-23-12-22(52-31(23)40-11-10-25(43)39-34(40)45)13-51-58(48,56-27)59-15-18-2-8-21(9-3-18)53-33(44)19-4-6-20(42)7-5-19/h2-11,16-17,22-24,27-28,31-32,42H,12-15H2,1H3,(H,46,47)(H2,35,36,37)(H,39,43,45)/t22-,23+,24+,27+,28+,31+,32+,58+/m0/s1.

What are the key properties of [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

[4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate has a molecular weight of 875.70 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 156573392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).