[(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

C16H26N3O13P2- — CID 58937771

About [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

[(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (PubChem CID 58937771) has the molecular formula C16H26N3O13P2- and a molecular weight of 530.34 g/mol. Its IUPAC name is [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• PubChem CID: 58937771
• Molecular Formula: C16H26N3O13P2-
• Molecular Weight: 530.34 g/mol
• Exact Mass: 530.09
• IUPAC Name: [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])O[C@@H]2OC(C)C[C@H](N)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C16H27N3O13P2/c1-7-5-9(17)12(21)16(29-7)31-34(26,27)32-33(24,25)28-6-10-13(22)14(23)15(30-10)19-4-3-11(20)18-8(19)2/h3-4,7,9-10,12-16,21-23H,2,5-6,17H2,1H3,(H,18,20)(H,24,25)(H,26,27)/p-1/t7?,9-,10+,12?,13?,14-,15+,16-/m0/s1
• InChIKey: UWCYBVDSGRJWGS-DKGIZHLMSA-M
• XLogP: -2.71
• TPSA: 242.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.34
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The IUPAC name of [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (CID 58937771) is [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

What is the SMILES notation for [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The canonical SMILES for [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])O[C@@H]2OC(C)C[C@H](N)C2O)C(O)[C@@H]1O.

What is the InChIKey of [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

The InChIKey is UWCYBVDSGRJWGS-DKGIZHLMSA-M. The full InChI is InChI=1S/C16H27N3O13P2/c1-7-5-9(17)12(21)16(29-7)31-34(26,27)32-33(24,25)28-6-10-13(22)14(23)15(30-10)19-4-3-11(20)18-8(19)2/h3-4,7,9-10,12-16,21-23H,2,5-6,17H2,1H3,(H,18,20)(H,24,25)(H,26,27)/p-1/t7?,9-,10+,12?,13?,14-,15+,16-/m0/s1.

What are the key properties of [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?

[(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate has a molecular weight of 530.34 g/mol, XLogP of -2.71, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-amino-3-hydroxy-6-methyloxan-2-yl] [[(2R,4S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 58937771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).