[[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid

C10H19N7O8P2 — CID 59008702

About [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid

[[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid (PubChem CID 59008702) has the molecular formula C10H19N7O8P2 and a molecular weight of 427.25 g/mol. Its IUPAC name is [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
• PubChem CID: 59008702
• Molecular Formula: C10H19N7O8P2
• Molecular Weight: 427.25 g/mol
• Exact Mass: 427.08
• IUPAC Name: [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
• SMILES: CC1=CN([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(O)NP(=O)(O)O)O2)C(=O)NC1N
• InChI: InChI=1S/C10H19N7O8P2/c1-5-3-17(10(18)13-9(5)11)8-2-6(14-15-12)7(25-8)4-24-27(22,23)16-26(19,20)21/h3,6-9H,2,4,11H2,1H3,(H,13,18)(H4,16,19,20,21,22,23)/t6-,7-,8-,9?/m1/s1
• InChIKey: MRKFUPDNONMYHB-BYBOBHAWSA-N
• XLogP: -0.21
• TPSA: 232.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.25
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid?

The IUPAC name of [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid (CID 59008702) is [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid.

What is the SMILES notation for [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid?

The canonical SMILES for [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid is CC1=CN([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)(O)NP(=O)(O)O)O2)C(=O)NC1N.

What is the InChIKey of [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid?

The InChIKey is MRKFUPDNONMYHB-BYBOBHAWSA-N. The full InChI is InChI=1S/C10H19N7O8P2/c1-5-3-17(10(18)13-9(5)11)8-2-6(14-15-12)7(25-8)4-24-27(22,23)16-26(19,20)21/h3,6-9H,2,4,11H2,1H3,(H,13,18)(H4,16,19,20,21,22,23)/t6-,7-,8-,9?/m1/s1.

What are the key properties of [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid?

[[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid has a molecular weight of 427.25 g/mol, XLogP of -0.21, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid is sourced from PubChem (CID 59008702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).