[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate

C18H31N3O13P2 — CID 89291405

IUPAC[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate
SMILESCC[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]1OC(C)CC(NC(C)=O)C1O)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-5-13(30-9-21-7-10(2)16(24)20-18(21)25)8-31-35(26,27)34-36(28,29)33-17-15(23)14(19-12(4)22)6-11(3)32-17/h7,11,13-15,17,23H,5-6,8-9H2,1-4H3,(H,19,22)(H,26,27)(H,28,29)(H,20,24,25)/t11?,13-,14?,15?,17+/m0/s1
InChIKeyHBIAXRKSABBILW-MBRUUJMWSA-N
MW559.40 g/mol
LogP-0.15
Rot. Bonds12

About [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate

[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate (PubChem CID 89291405) has the molecular formula C18H31N3O13P2 and a molecular weight of 559.40 g/mol. Its IUPAC name is [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate
PubChem CID89291405
Molecular FormulaC18H31N3O13P2
Molecular Weight559.40 g/mol
Exact Mass559.13
IUPAC Name[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate
SMILESCC[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]1OC(C)CC(NC(C)=O)C1O)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-5-13(30-9-21-7-10(2)16(24)20-18(21)25)8-31-35(26,27)34-36(28,29)33-17-15(23)14(19-12(4)22)6-11(3)32-17/h7,11,13-15,17,23H,5-6,8-9H2,1-4H3,(H,19,22)(H,26,27)(H,28,29)(H,20,24,25)/t11?,13-,14?,15?,17+/m0/s1
InChIKeyHBIAXRKSABBILW-MBRUUJMWSA-N
XLogP-0.15
TPSA224.94 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate (CID 89291405) is [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate is CC[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]1OC(C)CC(NC(C)=O)C1O)OCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate?
The InChIKey is HBIAXRKSABBILW-MBRUUJMWSA-N. The full InChI is InChI=1S/C18H31N3O13P2/c1-5-13(30-9-21-7-10(2)16(24)20-18(21)25)8-31-35(26,27)34-36(28,29)33-17-15(23)14(19-12(4)22)6-11(3)32-17/h7,11,13-15,17,23H,5-6,8-9H2,1-4H3,(H,19,22)(H,26,27)(H,28,29)(H,20,24,25)/t11?,13-,14?,15?,17+/m0/s1.
What are the key properties of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate?
[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate has a molecular weight of 559.40 g/mol, XLogP of -0.15, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 89291405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).