disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate

C15H20N5Na2O7P — CID 154704572

About disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate (PubChem CID 154704572) has the molecular formula C15H20N5Na2O7P and a molecular weight of 459.31 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
• PubChem CID: 154704572
• Molecular Formula: C15H20N5Na2O7P
• Molecular Weight: 459.31 g/mol
• Exact Mass: 459.09
• IUPAC Name: disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
• SMILES: C=C(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C15H22N5O7P.2Na/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25;;/h6-7,9,11-12,15,21-22H,1,3-5H2,2H3,(H,16,17,18)(H2,23,24,25);;/q;2*+1/p-2/t9-,11-,12-,15-;;/m1../s1
• InChIKey: VAQIKJXIMBVMAK-DEHVKTTJSA-L
• XLogP: -7.32
• TPSA: 177.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.31
LogP ≤ 5	-7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?

The IUPAC name of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate (CID 154704572) is disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate.

What is the SMILES notation for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?

The canonical SMILES for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate is C=C(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?

The InChIKey is VAQIKJXIMBVMAK-DEHVKTTJSA-L. The full InChI is InChI=1S/C15H22N5O7P.2Na/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25;;/h6-7,9,11-12,15,21-22H,1,3-5H2,2H3,(H,16,17,18)(H2,23,24,25);;/q;2*+1/p-2/t9-,11-,12-,15-;;/m1../s1.

What are the key properties of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate?

disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate has a molecular weight of 459.31 g/mol, XLogP of -7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 154704572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).