[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal

C15H24BrN5O15P2 — CID 129216990

About [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal

[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 129216990) has the molecular formula C15H24BrN5O15P2 and a molecular weight of 656.23 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
• PubChem CID: 129216990
• Molecular Formula: C15H24BrN5O15P2
• Molecular Weight: 656.23 g/mol
• Exact Mass: 654.99
• IUPAC Name: [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
• SMILES: Nc1ncnc2c1ncn2[C@]1(Br)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C[C@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C10H14BrN5O10P2.C5H10O5/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(25-10)1-24-28(22,23)26-27(19,20)21;6-1-3(8)5(10)4(9)2-7/h2-4,6-7,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);1,3-5,7-10H,2H2/t4-,6-,7-,10+;3-,4+,5-/m10/s1
• InChIKey: VBKFHICHGKQWQX-QGQOKZQRSA-N
• XLogP: -3.98
• TPSA: 330.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The IUPAC name of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal (CID 129216990) is [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal is Nc1ncnc2c1ncn2[C@]1(Br)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C[C@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The InChIKey is VBKFHICHGKQWQX-QGQOKZQRSA-N. The full InChI is InChI=1S/C10H14BrN5O10P2.C5H10O5/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(25-10)1-24-28(22,23)26-27(19,20)21;6-1-3(8)5(10)4(9)2-7/h2-4,6-7,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);1,3-5,7-10H,2H2/t4-,6-,7-,10+;3-,4+,5-/m10/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?

[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 656.23 g/mol, XLogP of -3.98, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 129216990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).