bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal

C28H46N6O19 — CID 174575721

About bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal

bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal (PubChem CID 174575721) has the molecular formula C28H46N6O19 and a molecular weight of 770.70 g/mol. Its IUPAC name is bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal.

Molecular Properties

• Compound Name: bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal
• PubChem CID: 174575721
• Molecular Formula: C28H46N6O19
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.28
• IUPAC Name: bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=CCC(O)C(O)C(O)O.O=CCC(O)C(O)CO
• InChI: InChI=1S/2C9H13N3O5.C5H10O5.C5H10O4/c2*10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;6-2-1-3(7)4(8)5(9)10;6-2-1-4(8)5(9)3-7/h2*1-2,4,6-8,13-15H,3H2,(H2,10,11,16);2-5,7-10H,1H2;2,4-5,7-9H,1,3H2/t2*4-,6-,7-,8-;;/m11../s1
• InChIKey: DPDGZXKSKIGFOP-WCBKUQBBSA-N
• XLogP: -9.23
• TPSA: 437.41 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.70
LogP ≤ 5	-9.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal?

The IUPAC name of bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal (CID 174575721) is bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal.

What is the SMILES notation for bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal?

The canonical SMILES for bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=CCC(O)C(O)C(O)O.O=CCC(O)C(O)CO.

What is the InChIKey of bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal?

The InChIKey is DPDGZXKSKIGFOP-WCBKUQBBSA-N. The full InChI is InChI=1S/2C9H13N3O5.C5H10O5.C5H10O4/c2*10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;6-2-1-3(7)4(8)5(9)10;6-2-1-4(8)5(9)3-7/h2*1-2,4,6-8,13-15H,3H2,(H2,10,11,16);2-5,7-10H,1H2;2,4-5,7-9H,1,3H2/t2*4-,6-,7-,8-;;/m11../s1.

What are the key properties of bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal?

bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal has a molecular weight of 770.70 g/mol, XLogP of -9.23, 12 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);3,4,5,5-tetrahydroxypentanal;3,4,5-trihydroxypentanal is sourced from PubChem (CID 174575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).