(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C20H32N4O14 — CID 67356128

IUPAC(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H19NO9.C9H13N3O5/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t5-,7+,8+,9+,10+;4-,6-,7-,8-/m01/s1
InChIKeyPMSQNMFGUKLLEC-IIASDCBJSA-N
MW552.49 g/mol
LogP-6.59
Rot. Bonds11

About (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 67356128) has the molecular formula C20H32N4O14 and a molecular weight of 552.49 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID67356128
Molecular FormulaC20H32N4O14
Molecular Weight552.49 g/mol
Exact Mass552.19
IUPAC Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H19NO9.C9H13N3O5/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t5-,7+,8+,9+,10+;4-,6-,7-,8-/m01/s1
InChIKeyPMSQNMFGUKLLEC-IIASDCBJSA-N
XLogP-6.59
TPSA315.45 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 5-6.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 67356128) is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is PMSQNMFGUKLLEC-IIASDCBJSA-N. The full InChI is InChI=1S/C11H19NO9.C9H13N3O5/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t5-,7+,8+,9+,10+;4-,6-,7-,8-/m01/s1.
What are the key properties of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 552.49 g/mol, XLogP of -6.59, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67356128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).