[[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H27N7O17P2 — CID 141033543

About [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 141033543) has the molecular formula C21H27N7O17P2 and a molecular weight of 711.43 g/mol. Its IUPAC name is [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 141033543
• Molecular Formula: C21H27N7O17P2
• Molecular Weight: 711.43 g/mol
• Exact Mass: 711.09
• IUPAC Name: [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@]34OO[C@@]3(O)C(O)(O)[C@H](n3cnc5c(N)ncnc53)O4)[C@@H](O)[C@H]2O)C=CC1
• InChI: InChI=1S/C21H27N7O17P2/c22-14-11-16(25-7-24-14)28(8-26-11)18-20(32,33)21(34)19(42-18,43-44-21)6-40-47(37,38)45-46(35,36)39-5-10-12(29)13(30)17(41-10)27-3-1-2-9(4-27)15(23)31/h1,3-4,7-8,10,12-13,17-18,29-30,32-34H,2,5-6H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)/t10-,12-,13-,17-,18-,19-,21-/m1/s1
• InChIKey: FWUVTDWQEQDGAG-PNSXECDXSA-N
• XLogP: -3.75
• TPSA: 356.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.43
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 141033543) is [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@]34OO[C@@]3(O)C(O)(O)[C@H](n3cnc5c(N)ncnc53)O4)[C@@H](O)[C@H]2O)C=CC1.

What is the InChIKey of [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is FWUVTDWQEQDGAG-PNSXECDXSA-N. The full InChI is InChI=1S/C21H27N7O17P2/c22-14-11-16(25-7-24-14)28(8-26-11)18-20(32,33)21(34)19(42-18,43-44-21)6-40-47(37,38)45-46(35,36)39-5-10-12(29)13(30)17(41-10)27-3-1-2-9(4-27)15(23)31/h1,3-4,7-8,10,12-13,17-18,29-30,32-34H,2,5-6H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)/t10-,12-,13-,17-,18-,19-,21-/m1/s1.

What are the key properties of [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 711.43 g/mol, XLogP of -3.75, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 141033543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).