[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

C18H22N6O10P2 — CID 5288821

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
InChIKeyQPKUEBLEGWBRHC-BFHYXJOUSA-N
MW544.35 g/mol
LogP1.19
Rot. Bonds9

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 5288821) has the molecular formula C18H22N6O10P2 and a molecular weight of 544.35 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
PubChem CID5288821
Molecular FormulaC18H22N6O10P2
Molecular Weight544.35 g/mol
Exact Mass544.09
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
InChIKeyQPKUEBLEGWBRHC-BFHYXJOUSA-N
XLogP1.19
TPSA230.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.35
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate (CID 5288821) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?
The InChIKey is QPKUEBLEGWBRHC-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 544.35 g/mol, XLogP of 1.19, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 5288821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).