[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

C19H32N3O12P2- — CID 90828589

About [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (PubChem CID 90828589) has the molecular formula C19H32N3O12P2- and a molecular weight of 556.42 g/mol. Its IUPAC name is [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• PubChem CID: 90828589
• Molecular Formula: C19H32N3O12P2-
• Molecular Weight: 556.42 g/mol
• Exact Mass: 556.15
• IUPAC Name: [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• SMILES: C=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)([O-])O[C@H]2OC(C)C[C@H](N(C)C)C2O)O1
• InChI: InChI=1S/C19H33N3O12P2/c1-10-8-22(12(3)20-18(10)25)16-7-14(23)15(32-16)9-30-35(26,27)34-36(28,29)33-19-17(24)13(21(4)5)6-11(2)31-19/h8,11,13-17,19,23-24H,3,6-7,9H2,1-2,4-5H3,(H,20,25)(H,26,27)(H,28,29)/p-1/t11?,13-,14?,15+,16+,17?,19+/m0/s1
• InChIKey: OBYNSZFSRFGIFF-TZXJIAKSSA-M
• XLogP: -0.69
• TPSA: 199.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (CID 90828589) is [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

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

The canonical SMILES for [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is C=C1NC(=O)C(C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)([O-])O[C@H]2OC(C)C[C@H](N(C)C)C2O)O1.

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

The InChIKey is OBYNSZFSRFGIFF-TZXJIAKSSA-M. The full InChI is InChI=1S/C19H33N3O12P2/c1-10-8-22(12(3)20-18(10)25)16-7-14(23)15(32-16)9-30-35(26,27)34-36(28,29)33-19-17(24)13(21(4)5)6-11(2)31-19/h8,11,13-17,19,23-24H,3,6-7,9H2,1-2,4-5H3,(H,20,25)(H,26,27)(H,28,29)/p-1/t11?,13-,14?,15+,16+,17?,19+/m0/s1.

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

[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate has a molecular weight of 556.42 g/mol, XLogP of -0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is sourced from PubChem (CID 90828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).