1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione

C38H47N15O28P4 — CID 136675068

About 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione (PubChem CID 136675068) has the molecular formula C38H47N15O28P4 and a molecular weight of 1285.77 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 136675068
• Molecular Formula: C38H47N15O28P4
• Molecular Weight: 1285.77 g/mol
• Exact Mass: 1285.17
• IUPAC Name: 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione
• SMILES: Nc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1
• InChI: InChI=1S/C38H47N15O28P4/c39-16-1-3-50(37(60)46-16)32-20(55)24-12(74-32)5-70-85(68,69)81-27-15(77-35(23(27)58)53-11-45-19-30(53)48-36(41)49-31(19)59)8-73-83(64,65)79-25-13(75-33(21(25)56)51-4-2-17(54)47-38(51)61)6-71-84(66,67)80-26-14(7-72-82(62,63)78-24)76-34(22(26)57)52-10-44-18-28(40)42-9-43-29(18)52/h1-4,9-15,20-27,32-35,55-58H,5-8H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,39,46,60)(H2,40,42,43)(H,47,54,61)(H3,41,48,49,59)/t12-,13-,14-,15+,20-,21-,22-,23+,24-,25-,26-,27+,32-,33-,34-,35+/m1/s1
• InChIKey: JRQUEZQKPPHWKD-OJNUSLMDSA-N
• XLogP: -5.43
• TPSA: 615.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.77
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione (CID 136675068) is 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione is Nc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1.

What is the InChIKey of 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione?

The InChIKey is JRQUEZQKPPHWKD-OJNUSLMDSA-N. The full InChI is InChI=1S/C38H47N15O28P4/c39-16-1-3-50(37(60)46-16)32-20(55)24-12(74-32)5-70-85(68,69)81-27-15(77-35(23(27)58)53-11-45-19-30(53)48-36(41)49-31(19)59)8-73-83(64,65)79-25-13(75-33(21(25)56)51-4-2-17(54)47-38(51)61)6-71-84(66,67)80-26-14(7-72-82(62,63)78-24)76-34(22(26)57)52-10-44-18-28(40)42-9-43-29(18)52/h1-4,9-15,20-27,32-35,55-58H,5-8H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,39,46,60)(H2,40,42,43)(H,47,54,61)(H3,41,48,49,59)/t12-,13-,14-,15+,20-,21-,22-,23+,24-,25-,26-,27+,32-,33-,34-,35+/m1/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione has a molecular weight of 1285.77 g/mol, XLogP of -5.43, 4 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10S,15S,17S,18S,19R,24R,26R,27R,28S,33R,35R,36R)-17-(2-amino-6-oxo-1H-purin-9-yl)-26-(4-amino-2-oxopyrimidin-1-yl)-35-(6-aminopurin-9-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,21λ5,30λ5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136675068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).