[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate

C25H39N9O15P2 — CID 135908317

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135908317) has the molecular formula C25H39N9O15P2 and a molecular weight of 767.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 135908317
• Molecular Formula: C25H39N9O15P2
• Molecular Weight: 767.58 g/mol
• Exact Mass: 767.20
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: COCCOCCN[P@@](=O)(OC[C@@H]1C[C@@H](O)[C@H](n2ccc(N)nc2=O)O1)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C25H39N9O15P2/c1-42-7-8-44-6-4-29-50(38,45-10-13-9-14(35)22(47-13)33-5-3-16(26)30-25(33)37)49-18-15(11-46-51(39,40)41)48-23(19(18)43-2)34-12-28-17-20(34)31-24(27)32-21(17)36/h3,5,12-15,18-19,22-23,35H,4,6-11H2,1-2H3,(H,29,38)(H2,26,30,37)(H2,39,40,41)(H3,27,31,32,36)/t13-,14+,15+,18+,19+,22+,23+,50+/m0/s1
• InChIKey: YCVFDJCNNJINFD-VGPIDCMNSA-N
• XLogP: -2.03
• TPSA: 331.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.58
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135908317) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate is COCCOCCN[P@@](=O)(OC[C@@H]1C[C@@H](O)[C@H](n2ccc(N)nc2=O)O1)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is YCVFDJCNNJINFD-VGPIDCMNSA-N. The full InChI is InChI=1S/C25H39N9O15P2/c1-42-7-8-44-6-4-29-50(38,45-10-13-9-14(35)22(47-13)33-5-3-16(26)30-25(33)37)49-18-15(11-46-51(39,40)41)48-23(19(18)43-2)34-12-28-17-20(34)31-24(27)32-21(17)36/h3,5,12-15,18-19,22-23,35H,4,6-11H2,1-2H3,(H,29,38)(H2,26,30,37)(H2,39,40,41)(H3,27,31,32,36)/t13-,14+,15+,18+,19+,22+,23+,50+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 767.58 g/mol, XLogP of -2.03, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethylamino]phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135908317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).