S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C23H32N5O7PS — CID 58519475

IUPACS-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCCOCn1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C23H32N5O7PS/c1-23(2,14-29)22(31)37-11-10-35-36(32,26-13-17-6-4-3-5-7-17)34-9-8-33-16-28-15-25-20-18(30)12-19(24)27-21(20)28/h3-7,15,29H,8-14,16H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyDGEVAKVEAJNEAB-UHFFFAOYSA-N
MW553.58 g/mol
LogP2.64
Rot. Bonds15

About S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 58519475) has the molecular formula C23H32N5O7PS and a molecular weight of 553.58 g/mol. Its IUPAC name is S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID58519475
Molecular FormulaC23H32N5O7PS
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC NameS-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCCOCn1cnc2c1N=C(N)CC2=O
InChIInChI=1S/C23H32N5O7PS/c1-23(2,14-29)22(31)37-11-10-35-36(32,26-13-17-6-4-3-5-7-17)34-9-8-33-16-28-15-25-20-18(30)12-19(24)27-21(20)28/h3-7,15,29H,8-14,16H2,1-2H3,(H2,24,27)(H,26,32)
InChIKeyDGEVAKVEAJNEAB-UHFFFAOYSA-N
XLogP2.64
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 58519475) is S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCCOCn1cnc2c1N=C(N)CC2=O.
What is the InChIKey of S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is DGEVAKVEAJNEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N5O7PS/c1-23(2,14-29)22(31)37-11-10-35-36(32,26-13-17-6-4-3-5-7-17)34-9-8-33-16-28-15-25-20-18(30)12-19(24)27-21(20)28/h3-7,15,29H,8-14,16H2,1-2H3,(H2,24,27)(H,26,32).
What are the key properties of S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 553.58 g/mol, XLogP of 2.64, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)methoxy]ethoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 58519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).