[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate

C20H28N6O21P4 — CID 10123448

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 10123448) has the molecular formula C20H28N6O21P4 and a molecular weight of 812.36 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
• PubChem CID: 10123448
• Molecular Formula: C20H28N6O21P4
• Molecular Weight: 812.36 g/mol
• Exact Mass: 812.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
• SMILES: Cn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c1=O
• InChI: InChI=1S/C20H28N6O21P4/c1-24-7-22-17-14(18(24)31)21-8-26(17)13-4-9(27)10(43-13)5-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-6-11-15(29)16(30)19(44-11)25-3-2-12(28)23-20(25)32/h2-3,7-11,13,15-16,19,27,29-30H,4-6H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,23,28,32)/t9-,10+,11+,13+,15+,16+,19+/m0/s1
• InChIKey: UUZYVTHDNPVYGC-LTONJGMGSA-N
• XLogP: -2.57
• TPSA: 382.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.36
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 10123448) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate is Cn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c1=O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?

The InChIKey is UUZYVTHDNPVYGC-LTONJGMGSA-N. The full InChI is InChI=1S/C20H28N6O21P4/c1-24-7-22-17-14(18(24)31)21-8-26(17)13-4-9(27)10(43-13)5-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-6-11-15(29)16(30)19(44-11)25-3-2-12(28)23-20(25)32/h2-3,7-11,13,15-16,19,27,29-30H,4-6H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,23,28,32)/t9-,10+,11+,13+,15+,16+,19+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 812.36 g/mol, XLogP of -2.57, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 10123448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).